--dataset=MPTS52 --lr=5e-4 --lr_scheduler=None --epochs=500 --num_evals=1 --batch_size=128 --emb_dim=128 --output_model_dir=../output_DiffCSP/MPTS52/5e-4_None_128_128_128_1_500
Thu 08 Feb 2024 02:51:09 PM EST
start
/gpfs/home/admin.shengchao.liu/Crystal_Generation_workspace/Crystallization_Generation_Diffusion_dev/crystallization/models/DiffCSP/common/data_utils.py:904: UserWarning: To copy construct from a tensor, it is recommended to use sourceTensor.clone().detach() or sourceTensor.clone().detach().requires_grad_(True), rather than torch.tensor(sourceTensor).
  X = torch.tensor(X, dtype=torch.float)
model CSPDiffusion(
  (decoder): CSPNet(
    (node_embedding): Embedding(100, 512)
    (atom_latent_emb): Linear(in_features=768, out_features=512, bias=True)
    (act_fn): SiLU()
    (dis_emb): SinusoidsEmbedding()
    (csp_layer_0): CSPLayer(
      (dis_emb): SinusoidsEmbedding()
      (edge_mlp): Sequential(
        (0): Linear(in_features=1801, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (node_mlp): Sequential(
        (0): Linear(in_features=1024, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True)
    )
    (csp_layer_1): CSPLayer(
      (dis_emb): SinusoidsEmbedding()
      (edge_mlp): Sequential(
        (0): Linear(in_features=1801, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (node_mlp): Sequential(
        (0): Linear(in_features=1024, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True)
    )
    (csp_layer_2): CSPLayer(
      (dis_emb): SinusoidsEmbedding()
      (edge_mlp): Sequential(
        (0): Linear(in_features=1801, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (node_mlp): Sequential(
        (0): Linear(in_features=1024, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True)
    )
    (csp_layer_3): CSPLayer(
      (dis_emb): SinusoidsEmbedding()
      (edge_mlp): Sequential(
        (0): Linear(in_features=1801, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (node_mlp): Sequential(
        (0): Linear(in_features=1024, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True)
    )
    (csp_layer_4): CSPLayer(
      (dis_emb): SinusoidsEmbedding()
      (edge_mlp): Sequential(
        (0): Linear(in_features=1801, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (node_mlp): Sequential(
        (0): Linear(in_features=1024, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True)
    )
    (csp_layer_5): CSPLayer(
      (dis_emb): SinusoidsEmbedding()
      (edge_mlp): Sequential(
        (0): Linear(in_features=1801, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (node_mlp): Sequential(
        (0): Linear(in_features=1024, out_features=512, bias=True)
        (1): SiLU()
        (2): Linear(in_features=512, out_features=512, bias=True)
        (3): SiLU()
      )
      (layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True)
    )
    (coord_out): Linear(in_features=512, out_features=3, bias=False)
    (lattice_out): Linear(in_features=512, out_features=9, bias=False)
    (final_layer_norm): LayerNorm((512,), eps=1e-05, elementwise_affine=True)
  )
  (beta_scheduler): BetaScheduler()
  (sigma_scheduler): SigmaScheduler()
  (time_embedding): SinusoidalTimeEmbeddings()
)

epoch 1
train lattice loss: 4.336562	coord loss: 1.011209

epoch 2
train lattice loss: 0.764232	coord loss: 0.994523

epoch 3
train lattice loss: 0.750371	coord loss: 0.976725

epoch 4
train lattice loss: 0.737543	coord loss: 0.959504

epoch 5
train lattice loss: 0.672344	coord loss: 0.947553

epoch 6
train lattice loss: 0.665799	coord loss: 0.939612

epoch 7
train lattice loss: 0.727698	coord loss: 0.940692

epoch 8
train lattice loss: 0.631887	coord loss: 0.928550

epoch 9
train lattice loss: 0.623483	coord loss: 0.924188

epoch 10
train lattice loss: 0.615890	coord loss: 0.922006
val lattice loss: 0.654108	coord loss: 0.941772
save model with optimal loss

epoch 11
train lattice loss: 0.600774	coord loss: 0.914146

epoch 12
train lattice loss: 0.613297	coord loss: 0.908288

epoch 13
train lattice loss: 0.598285	coord loss: 0.900690

epoch 14
train lattice loss: 0.589629	coord loss: 0.887608

epoch 15
train lattice loss: 0.581142	coord loss: 0.872221

epoch 16
train lattice loss: 0.571615	coord loss: 0.860215

epoch 17
train lattice loss: 0.575460	coord loss: 0.848019

epoch 18
train lattice loss: 0.568183	coord loss: 0.834905

epoch 19
train lattice loss: 0.558574	coord loss: 0.823447

epoch 20
train lattice loss: 0.562718	coord loss: 0.813757
val lattice loss: 0.621379	coord loss: 0.837014
save model with optimal loss

epoch 21
train lattice loss: 0.552553	coord loss: 0.804534

epoch 22
train lattice loss: 0.557096	coord loss: 0.797232

epoch 23
train lattice loss: 0.547204	coord loss: 0.789185

epoch 24
train lattice loss: 0.546204	coord loss: 0.785275

epoch 25
train lattice loss: 0.540175	coord loss: 0.774317

epoch 26
train lattice loss: 0.539389	coord loss: 0.768044

epoch 27
train lattice loss: 0.533172	coord loss: 0.762949

epoch 28
train lattice loss: 0.531648	coord loss: 0.754989

epoch 29
train lattice loss: 0.534603	coord loss: 0.749542

epoch 30
train lattice loss: 0.527423	coord loss: 0.742548
val lattice loss: 0.562551	coord loss: 0.778499
save model with optimal loss

epoch 31
train lattice loss: 0.524971	coord loss: 0.736512

epoch 32
train lattice loss: 0.520235	coord loss: 0.730459

epoch 33
train lattice loss: 0.517836	coord loss: 0.729409

epoch 34
train lattice loss: 0.517775	coord loss: 0.722175

epoch 35
train lattice loss: 0.511894	coord loss: 0.717038

epoch 36
train lattice loss: 0.510825	coord loss: 0.714158

epoch 37
train lattice loss: 0.508045	coord loss: 0.708661

epoch 38
train lattice loss: 0.501434	coord loss: 0.705291

epoch 39
train lattice loss: 0.500894	coord loss: 0.697423

epoch 40
train lattice loss: 0.505107	coord loss: 0.698107
val lattice loss: 0.545651	coord loss: 0.729490
save model with optimal loss

epoch 41
train lattice loss: 0.496299	coord loss: 0.690792

epoch 42
train lattice loss: 0.496260	coord loss: 0.687086

epoch 43
train lattice loss: 0.490261	coord loss: 0.684668

epoch 44
train lattice loss: 0.493345	coord loss: 0.679010

epoch 45
train lattice loss: 0.491094	coord loss: 0.673462

epoch 46
train lattice loss: 0.487175	coord loss: 0.674244

epoch 47
train lattice loss: 0.488729	coord loss: 0.666664

epoch 48
train lattice loss: 0.484385	coord loss: 0.662741

epoch 49
train lattice loss: 0.480901	coord loss: 0.662979

epoch 50
train lattice loss: 0.480365	coord loss: 0.658424
val lattice loss: 0.527000	coord loss: 0.692123
save model with optimal loss

epoch 51
train lattice loss: 0.482623	coord loss: 0.657934

epoch 52
train lattice loss: 0.479928	coord loss: 0.657144

epoch 53
train lattice loss: 0.481047	coord loss: 0.649937

epoch 54
train lattice loss: 0.473388	coord loss: 0.645854

epoch 55
train lattice loss: 0.466854	coord loss: 0.643146

epoch 56
train lattice loss: 0.471696	coord loss: 0.641791

epoch 57
train lattice loss: 0.472031	coord loss: 0.637046

epoch 58
train lattice loss: 0.466150	coord loss: 0.636344

epoch 59
train lattice loss: 0.467292	coord loss: 0.632698

epoch 60
train lattice loss: 0.472110	coord loss: 0.631690
val lattice loss: 0.522720	coord loss: 0.679050
save model with optimal loss

epoch 61
train lattice loss: 0.463704	coord loss: 0.630326

epoch 62
train lattice loss: 0.464658	coord loss: 0.627378

epoch 63
train lattice loss: 0.460533	coord loss: 0.620091

epoch 64
train lattice loss: 0.461569	coord loss: 0.623704

epoch 65
train lattice loss: 0.462561	coord loss: 0.622421

epoch 66
train lattice loss: 0.461858	coord loss: 0.616507

epoch 67
train lattice loss: 0.457300	coord loss: 0.618134

epoch 68
train lattice loss: 0.454368	coord loss: 0.616578

epoch 69
train lattice loss: 0.458653	coord loss: 0.614269

epoch 70
train lattice loss: 0.455649	coord loss: 0.609933
val lattice loss: 0.497491	coord loss: 0.656989
save model with optimal loss

epoch 71
train lattice loss: 0.453325	coord loss: 0.607215

epoch 72
train lattice loss: 0.453019	coord loss: 0.609866

epoch 73
train lattice loss: 0.451548	coord loss: 0.605900

epoch 74
train lattice loss: 0.454520	coord loss: 0.605465

epoch 75
train lattice loss: 0.452013	coord loss: 0.602502

epoch 76
train lattice loss: 0.448449	coord loss: 0.604822

epoch 77
train lattice loss: 0.447115	coord loss: 0.600136

epoch 78
train lattice loss: 0.444288	coord loss: 0.596565

epoch 79
train lattice loss: 0.448041	coord loss: 0.594376

epoch 80
train lattice loss: 0.445872	coord loss: 0.592047
val lattice loss: 0.484529	coord loss: 0.641940
save model with optimal loss

epoch 81
train lattice loss: 0.444530	coord loss: 0.589440

epoch 82
train lattice loss: 0.439332	coord loss: 0.593727

epoch 83
train lattice loss: 0.446565	coord loss: 0.589064

epoch 84
train lattice loss: 0.438652	coord loss: 0.590103

epoch 85
train lattice loss: 0.439323	coord loss: 0.587287

epoch 86
train lattice loss: 0.442629	coord loss: 0.590800

epoch 87
train lattice loss: 0.444485	coord loss: 0.586964

epoch 88
train lattice loss: 0.442180	coord loss: 0.586774

epoch 89
train lattice loss: 0.439472	coord loss: 0.584226

epoch 90
train lattice loss: 0.436283	coord loss: 0.583429
val lattice loss: 0.480663	coord loss: 0.631415
save model with optimal loss

epoch 91
train lattice loss: 0.435645	coord loss: 0.582757

epoch 92
train lattice loss: 0.435486	coord loss: 0.580544

epoch 93
train lattice loss: 0.434976	coord loss: 0.574854

epoch 94
train lattice loss: 0.434736	coord loss: 0.578010

epoch 95
train lattice loss: 0.435393	coord loss: 0.581663

epoch 96
train lattice loss: 0.431630	coord loss: 0.571684

epoch 97
train lattice loss: 0.430526	coord loss: 0.571522

epoch 98
train lattice loss: 0.436243	coord loss: 0.575983

epoch 99
train lattice loss: 0.429593	coord loss: 0.567415

epoch 100
train lattice loss: 0.432080	coord loss: 0.571304
val lattice loss: 0.473455	coord loss: 0.625125
save model with optimal loss

epoch 101
train lattice loss: 0.431803	coord loss: 0.574236

epoch 102
train lattice loss: 0.431389	coord loss: 0.570441

epoch 103
train lattice loss: 0.428220	coord loss: 0.569461

epoch 104
train lattice loss: 0.428951	coord loss: 0.567125

epoch 105
train lattice loss: 0.428718	coord loss: 0.562365

epoch 106
train lattice loss: 0.425210	coord loss: 0.564797

epoch 107
train lattice loss: 0.429442	coord loss: 0.570035

epoch 108
train lattice loss: 0.424334	coord loss: 0.565885

epoch 109
train lattice loss: 0.427373	coord loss: 0.571327

epoch 110
train lattice loss: 0.428235	coord loss: 0.564646
val lattice loss: 0.465565	coord loss: 0.613464
save model with optimal loss

epoch 111
train lattice loss: 0.427444	coord loss: 0.555532

epoch 112
train lattice loss: 0.428129	coord loss: 0.564135

epoch 113
train lattice loss: 0.425303	coord loss: 0.559132

epoch 114
train lattice loss: 0.426048	coord loss: 0.557298

epoch 115
train lattice loss: 0.424123	coord loss: 0.562020

epoch 116
train lattice loss: 0.426872	coord loss: 0.561589

epoch 117
train lattice loss: 0.422128	coord loss: 0.558239

epoch 118
train lattice loss: 0.420163	coord loss: 0.559641

epoch 119
train lattice loss: 0.425774	coord loss: 0.551193

epoch 120
train lattice loss: 0.424154	coord loss: 0.553166
val lattice loss: 0.463779	coord loss: 0.602252
save model with optimal loss

epoch 121
train lattice loss: 0.421827	coord loss: 0.553677

epoch 122
train lattice loss: 0.416746	coord loss: 0.552303

epoch 123
train lattice loss: 0.421645	coord loss: 0.551378

epoch 124
train lattice loss: 0.422277	coord loss: 0.552123

epoch 125
train lattice loss: 0.423687	coord loss: 0.554723

epoch 126
train lattice loss: 0.421095	coord loss: 0.551049

epoch 127
train lattice loss: 0.416837	coord loss: 0.548653

epoch 128
train lattice loss: 0.416307	coord loss: 0.551664

epoch 129
train lattice loss: 0.421470	coord loss: 0.551027

epoch 130
train lattice loss: 0.418286	coord loss: 0.548578
val lattice loss: 0.464918	coord loss: 0.588687
save model with optimal loss

epoch 131
train lattice loss: 0.418018	coord loss: 0.549695

epoch 132
train lattice loss: 0.417219	coord loss: 0.547240

epoch 133
train lattice loss: 0.414727	coord loss: 0.542942

epoch 134
train lattice loss: 0.415254	coord loss: 0.548471

epoch 135
train lattice loss: 0.415342	coord loss: 0.540489

epoch 136
train lattice loss: 0.411400	coord loss: 0.546576

epoch 137
train lattice loss: 0.415823	coord loss: 0.547090

epoch 138
train lattice loss: 0.414231	coord loss: 0.542168

epoch 139
train lattice loss: 0.414194	coord loss: 0.540663

epoch 140
train lattice loss: 0.417193	coord loss: 0.544926
val lattice loss: 0.465781	coord loss: 0.594440

epoch 141
train lattice loss: 0.410798	coord loss: 0.542126

epoch 142
train lattice loss: 0.411733	coord loss: 0.540903

epoch 143
train lattice loss: 0.410130	coord loss: 0.544662

epoch 144
train lattice loss: 0.410527	coord loss: 0.542170

epoch 145
train lattice loss: 0.412515	coord loss: 0.539796

epoch 146
train lattice loss: 0.414181	coord loss: 0.538291

epoch 147
train lattice loss: 0.414237	coord loss: 0.540790

epoch 148
train lattice loss: 0.410109	coord loss: 0.542041

epoch 149
train lattice loss: 0.414530	coord loss: 0.536686

epoch 150
train lattice loss: 0.413279	coord loss: 0.539316
val lattice loss: 0.456276	coord loss: 0.593114
save model with optimal loss

epoch 151
train lattice loss: 0.410841	coord loss: 0.538348

epoch 152
train lattice loss: 0.406813	coord loss: 0.536394

epoch 153
train lattice loss: 0.406920	coord loss: 0.538850

epoch 154
train lattice loss: 0.412437	coord loss: 0.531954

epoch 155
train lattice loss: 0.410730	coord loss: 0.532958

epoch 156
train lattice loss: 0.409812	coord loss: 0.531121

epoch 157
train lattice loss: 0.409416	coord loss: 0.533948

epoch 158
train lattice loss: 0.408832	coord loss: 0.536057

epoch 159
train lattice loss: 0.405738	coord loss: 0.537876

epoch 160
train lattice loss: 0.407630	coord loss: 0.533787
val lattice loss: 0.454394	coord loss: 0.581699
save model with optimal loss

epoch 161
train lattice loss: 0.407560	coord loss: 0.531516

epoch 162
train lattice loss: 0.404905	coord loss: 0.533082

epoch 163
train lattice loss: 0.405584	coord loss: 0.532255

epoch 164
train lattice loss: 0.410530	coord loss: 0.531005

epoch 165
train lattice loss: 0.407440	coord loss: 0.528827

epoch 166
train lattice loss: 0.407634	coord loss: 0.534698

epoch 167
train lattice loss: 0.403776	coord loss: 0.529380

epoch 168
train lattice loss: 0.402908	coord loss: 0.532155

epoch 169
train lattice loss: 0.405444	coord loss: 0.525738

epoch 170
train lattice loss: 0.402463	coord loss: 0.523350
val lattice loss: 0.462921	coord loss: 0.572642
save model with optimal loss

epoch 171
train lattice loss: 0.406966	coord loss: 0.524370

epoch 172
train lattice loss: 0.406781	coord loss: 0.528058

epoch 173
train lattice loss: 0.407670	coord loss: 0.527637

epoch 174
train lattice loss: 0.406363	coord loss: 0.525268

epoch 175
train lattice loss: 0.405741	coord loss: 0.526996

epoch 176
train lattice loss: 0.404226	coord loss: 0.529114

epoch 177
train lattice loss: 0.400860	coord loss: 0.525116

epoch 178
train lattice loss: 0.405122	coord loss: 0.526836

epoch 179
train lattice loss: 0.406799	coord loss: 0.527104

epoch 180
train lattice loss: 0.405732	coord loss: 0.524648
val lattice loss: 0.453405	coord loss: 0.572836
save model with optimal loss

epoch 181
train lattice loss: 0.399548	coord loss: 0.525540

epoch 182
train lattice loss: 0.404394	coord loss: 0.527910

epoch 183
train lattice loss: 0.401034	coord loss: 0.520290

epoch 184
train lattice loss: 0.398532	coord loss: 0.521520

epoch 185
train lattice loss: 0.405390	coord loss: 0.522368

epoch 186
train lattice loss: 0.402067	coord loss: 0.517622

epoch 187
train lattice loss: 0.399567	coord loss: 0.520760

epoch 188
train lattice loss: 0.402722	coord loss: 0.519608

epoch 189
train lattice loss: 0.402691	coord loss: 0.521851

epoch 190
train lattice loss: 0.401288	coord loss: 0.522696
val lattice loss: 0.455748	coord loss: 0.556764
save model with optimal loss

epoch 191
train lattice loss: 0.399558	coord loss: 0.521308

epoch 192
train lattice loss: 0.399349	coord loss: 0.517349

epoch 193
train lattice loss: 0.401991	coord loss: 0.522670

epoch 194
train lattice loss: 0.401629	coord loss: 0.513467

epoch 195
train lattice loss: 0.398999	coord loss: 0.518895

epoch 196
train lattice loss: 0.401676	coord loss: 0.516850

epoch 197
train lattice loss: 0.404996	coord loss: 0.518793

epoch 198
train lattice loss: 0.398590	coord loss: 0.516943

epoch 199
train lattice loss: 0.400293	coord loss: 0.524002

epoch 200
train lattice loss: 0.402578	coord loss: 0.512185
val lattice loss: 0.455424	coord loss: 0.571306

epoch 201
train lattice loss: 0.397839	coord loss: 0.520295

epoch 202
train lattice loss: 0.398685	coord loss: 0.516410

epoch 203
train lattice loss: 0.400799	coord loss: 0.516971

epoch 204
train lattice loss: 0.399312	coord loss: 0.512341

epoch 205
train lattice loss: 0.403251	coord loss: 0.513015

epoch 206
train lattice loss: 0.397827	coord loss: 0.510945

epoch 207
train lattice loss: 0.396828	coord loss: 0.519958

epoch 208
train lattice loss: 0.393718	coord loss: 0.513329

epoch 209
train lattice loss: 0.399290	coord loss: 0.511513

epoch 210
train lattice loss: 0.399130	coord loss: 0.510708
val lattice loss: 0.448093	coord loss: 0.568230

epoch 211
train lattice loss: 0.395673	coord loss: 0.508188

epoch 212
train lattice loss: 0.394020	coord loss: 0.513229

epoch 213
train lattice loss: 0.396356	coord loss: 0.515165

epoch 214
train lattice loss: 0.395835	coord loss: 0.513827

epoch 215
train lattice loss: 0.394013	coord loss: 0.513713

epoch 216
train lattice loss: 0.393705	coord loss: 0.513408

epoch 217
train lattice loss: 0.396243	coord loss: 0.517441

epoch 218
train lattice loss: 0.395973	coord loss: 0.513354

epoch 219
train lattice loss: 0.395064	coord loss: 0.513777

epoch 220
train lattice loss: 0.398811	coord loss: 0.511948
val lattice loss: 0.449580	coord loss: 0.559641
save model with optimal loss

epoch 221
train lattice loss: 0.396002	coord loss: 0.507962

epoch 222
train lattice loss: 0.390713	coord loss: 0.508588

epoch 223
train lattice loss: 0.391022	coord loss: 0.507645

epoch 224
train lattice loss: 0.394051	coord loss: 0.509976

epoch 225
train lattice loss: 0.396951	coord loss: 0.510648

epoch 226
train lattice loss: 0.397469	coord loss: 0.514176

epoch 227
train lattice loss: 0.393436	coord loss: 0.506656

epoch 228
train lattice loss: 0.392166	coord loss: 0.504910

epoch 229
train lattice loss: 0.393701	coord loss: 0.510982

epoch 230
train lattice loss: 0.394531	coord loss: 0.512313
val lattice loss: 0.456557	coord loss: 0.569047

epoch 231
train lattice loss: 0.395933	coord loss: 0.509321

epoch 232
train lattice loss: 0.394642	coord loss: 0.511474

epoch 233
train lattice loss: 0.392953	coord loss: 0.505522

epoch 234
train lattice loss: 0.391411	coord loss: 0.510759

epoch 235
train lattice loss: 0.395520	coord loss: 0.511855

epoch 236
train lattice loss: 0.390375	coord loss: 0.506686

epoch 237
train lattice loss: 0.394343	coord loss: 0.507094

epoch 238
train lattice loss: 0.390203	coord loss: 0.508559

epoch 239
train lattice loss: 0.395232	coord loss: 0.502140

epoch 240
train lattice loss: 0.396899	coord loss: 0.510946
val lattice loss: 0.455793	coord loss: 0.559441

epoch 241
train lattice loss: 0.393221	coord loss: 0.502080

epoch 242
train lattice loss: 0.394746	coord loss: 0.509668

epoch 243
train lattice loss: 0.395118	coord loss: 0.506922

epoch 244
train lattice loss: 0.393084	coord loss: 0.507534

epoch 245
train lattice loss: 0.391471	coord loss: 0.503654

epoch 246
train lattice loss: 0.392952	coord loss: 0.501902

epoch 247
train lattice loss: 0.392226	coord loss: 0.506252

epoch 248
train lattice loss: 0.391290	coord loss: 0.504627

epoch 249
train lattice loss: 0.392709	coord loss: 0.498772

epoch 250
train lattice loss: 0.392562	coord loss: 0.502727
val lattice loss: 0.450583	coord loss: 0.552766
save model with optimal loss

epoch 251
train lattice loss: 0.390778	coord loss: 0.505910

epoch 252
train lattice loss: 0.392671	coord loss: 0.501483

epoch 253
train lattice loss: 0.389080	coord loss: 0.506470

epoch 254
train lattice loss: 0.385546	coord loss: 0.501505

epoch 255
train lattice loss: 0.387948	coord loss: 0.506261

epoch 256
train lattice loss: 0.392256	coord loss: 0.505397

epoch 257
train lattice loss: 0.394570	coord loss: 0.500661

epoch 258
train lattice loss: 0.389871	coord loss: 0.499732

epoch 259
train lattice loss: 0.390279	coord loss: 0.500721

epoch 260
train lattice loss: 0.393413	coord loss: 0.500222
val lattice loss: 0.455487	coord loss: 0.556849

epoch 261
train lattice loss: 0.393777	coord loss: 0.501219

epoch 262
train lattice loss: 0.393267	coord loss: 0.501908

epoch 263
train lattice loss: 0.389488	coord loss: 0.499405

epoch 264
train lattice loss: 0.391378	coord loss: 0.503706

epoch 265
train lattice loss: 0.391223	coord loss: 0.503829

epoch 266
train lattice loss: 0.390423	coord loss: 0.500693

epoch 267
train lattice loss: 0.386635	coord loss: 0.499268

epoch 268
train lattice loss: 0.385366	coord loss: 0.494776

epoch 269
train lattice loss: 0.388978	coord loss: 0.497668

epoch 270
train lattice loss: 0.389395	coord loss: 0.503804
val lattice loss: 0.451419	coord loss: 0.555810

epoch 271
train lattice loss: 0.390404	coord loss: 0.501561

epoch 272
train lattice loss: 0.387889	coord loss: 0.499992

epoch 273
train lattice loss: 0.389634	coord loss: 0.498062

epoch 274
train lattice loss: 0.388328	coord loss: 0.497232

epoch 275
train lattice loss: 0.386344	coord loss: 0.502737

epoch 276
train lattice loss: 0.387245	coord loss: 0.498660

epoch 277
train lattice loss: 0.390440	coord loss: 0.495707

epoch 278
train lattice loss: 0.393468	coord loss: 0.497256

epoch 279
train lattice loss: 0.388330	coord loss: 0.499298

epoch 280
train lattice loss: 0.384413	coord loss: 0.496115
val lattice loss: 0.454344	coord loss: 0.549826

epoch 281
train lattice loss: 0.389511	coord loss: 0.498532

epoch 282
train lattice loss: 0.388766	coord loss: 0.498938

epoch 283
train lattice loss: 0.385822	coord loss: 0.492047

epoch 284
train lattice loss: 0.388013	coord loss: 0.501183

epoch 285
train lattice loss: 0.386590	coord loss: 0.497280

epoch 286
train lattice loss: 0.385496	coord loss: 0.497721

epoch 287
train lattice loss: 0.384525	coord loss: 0.498314

epoch 288
train lattice loss: 0.390817	coord loss: 0.495083

epoch 289
train lattice loss: 0.388147	coord loss: 0.491230

epoch 290
train lattice loss: 0.386683	coord loss: 0.495995
val lattice loss: 0.455987	coord loss: 0.556997

epoch 291
train lattice loss: 0.387656	coord loss: 0.490939

epoch 292
train lattice loss: 0.386843	coord loss: 0.494422

epoch 293
train lattice loss: 0.383737	coord loss: 0.496301

epoch 294
train lattice loss: 0.389355	coord loss: 0.497085

epoch 295
train lattice loss: 0.387413	coord loss: 0.495640

epoch 296
train lattice loss: 0.385677	coord loss: 0.492861

epoch 297
train lattice loss: 0.382763	coord loss: 0.492156

epoch 298
train lattice loss: 0.387695	coord loss: 0.493784

epoch 299
train lattice loss: 0.385910	coord loss: 0.498453

epoch 300
train lattice loss: 0.386565	coord loss: 0.498540
val lattice loss: 0.448207	coord loss: 0.553788
save model with optimal loss

epoch 301
train lattice loss: 0.388598	coord loss: 0.494800

epoch 302
train lattice loss: 0.386553	coord loss: 0.492221

epoch 303
train lattice loss: 0.381904	coord loss: 0.495446

epoch 304
train lattice loss: 0.386265	coord loss: 0.490362

epoch 305
train lattice loss: 0.382011	coord loss: 0.494125

epoch 306
train lattice loss: 0.383629	coord loss: 0.499807

epoch 307
train lattice loss: 0.383024	coord loss: 0.492416

epoch 308
train lattice loss: 0.383974	coord loss: 0.491476

epoch 309
train lattice loss: 0.386264	coord loss: 0.495598

epoch 310
train lattice loss: 0.386008	coord loss: 0.494909
val lattice loss: 0.460714	coord loss: 0.544926

epoch 311
train lattice loss: 0.385651	coord loss: 0.488890

epoch 312
train lattice loss: 0.384128	coord loss: 0.492590

epoch 313
train lattice loss: 0.384619	coord loss: 0.487822

epoch 314
train lattice loss: 0.383901	coord loss: 0.490710

epoch 315
train lattice loss: 0.386682	coord loss: 0.488267

epoch 316
train lattice loss: 0.387929	coord loss: 0.491191

epoch 317
train lattice loss: 0.383932	coord loss: 0.493559

epoch 318
train lattice loss: 0.382563	coord loss: 0.490591

epoch 319
train lattice loss: 0.383762	coord loss: 0.492996

epoch 320
train lattice loss: 0.382924	coord loss: 0.490027
val lattice loss: 0.452437	coord loss: 0.555416

epoch 321
train lattice loss: 0.382852	coord loss: 0.486360

epoch 322
train lattice loss: 0.386909	coord loss: 0.495150

epoch 323
train lattice loss: 0.383190	coord loss: 0.491723

epoch 324
train lattice loss: 0.378905	coord loss: 0.488672

epoch 325
train lattice loss: 0.383380	coord loss: 0.490132

epoch 326
train lattice loss: 0.384576	coord loss: 0.493638

epoch 327
train lattice loss: 0.382096	coord loss: 0.489005

epoch 328
train lattice loss: 0.387242	coord loss: 0.488983

epoch 329
train lattice loss: 0.380611	coord loss: 0.489319

epoch 330
train lattice loss: 0.383656	coord loss: 0.487040
val lattice loss: 0.453990	coord loss: 0.560689

epoch 331
train lattice loss: 0.383470	coord loss: 0.487178

epoch 332
train lattice loss: 0.384849	coord loss: 0.487844

epoch 333
train lattice loss: 0.384334	coord loss: 0.486060

epoch 334
train lattice loss: 0.385194	coord loss: 0.490645

epoch 335
train lattice loss: 0.381354	coord loss: 0.481860

epoch 336
train lattice loss: 0.385735	coord loss: 0.490183

epoch 337
train lattice loss: 0.381189	coord loss: 0.491467

epoch 338
train lattice loss: 0.383448	coord loss: 0.485423

epoch 339
train lattice loss: 0.381967	coord loss: 0.491259

epoch 340
train lattice loss: 0.379117	coord loss: 0.485924
val lattice loss: 0.453291	coord loss: 0.543011
save model with optimal loss

epoch 341
train lattice loss: 0.381347	coord loss: 0.483512

epoch 342
train lattice loss: 0.380567	coord loss: 0.486878

epoch 343
train lattice loss: 0.382686	coord loss: 0.482002

epoch 344
train lattice loss: 0.382548	coord loss: 0.484364

epoch 345
train lattice loss: 0.384920	coord loss: 0.486488

epoch 346
train lattice loss: 0.378349	coord loss: 0.487149

epoch 347
train lattice loss: 0.385024	coord loss: 0.487618

epoch 348
train lattice loss: 0.381769	coord loss: 0.485374

epoch 349
train lattice loss: 0.386194	coord loss: 0.485338

epoch 350
train lattice loss: 0.380951	coord loss: 0.486890
val lattice loss: 0.456225	coord loss: 0.553999

epoch 351
train lattice loss: 0.379851	coord loss: 0.484206

epoch 352
train lattice loss: 0.384573	coord loss: 0.484046

epoch 353
train lattice loss: 0.382484	coord loss: 0.482383

epoch 354
train lattice loss: 0.383717	coord loss: 0.484302

epoch 355
train lattice loss: 0.379092	coord loss: 0.485410

epoch 356
train lattice loss: 0.378370	coord loss: 0.481441

epoch 357
train lattice loss: 0.376823	coord loss: 0.482566

epoch 358
train lattice loss: 0.382169	coord loss: 0.485579

epoch 359
train lattice loss: 0.383755	coord loss: 0.480049

epoch 360
train lattice loss: 0.379561	coord loss: 0.484694
val lattice loss: 0.454173	coord loss: 0.559471

epoch 361
train lattice loss: 0.379267	coord loss: 0.484673

epoch 362
train lattice loss: 0.380398	coord loss: 0.481328

epoch 363
train lattice loss: 0.378768	coord loss: 0.481814

epoch 364
train lattice loss: 0.379705	coord loss: 0.481573

epoch 365
train lattice loss: 0.382427	coord loss: 0.487857

epoch 366
train lattice loss: 0.378726	coord loss: 0.480141

epoch 367
train lattice loss: 0.380869	coord loss: 0.484934

epoch 368
train lattice loss: 0.375051	coord loss: 0.486794

epoch 369
train lattice loss: 0.383590	coord loss: 0.486543

epoch 370
train lattice loss: 0.379980	coord loss: 0.482223
val lattice loss: 0.457478	coord loss: 0.556594

epoch 371
train lattice loss: 0.377576	coord loss: 0.490090

epoch 372
train lattice loss: 0.377471	coord loss: 0.483518

epoch 373
train lattice loss: 0.377616	coord loss: 0.485054

epoch 374
train lattice loss: 0.373394	coord loss: 0.474206

epoch 375
train lattice loss: 0.376881	coord loss: 0.485647

epoch 376
train lattice loss: 0.378526	coord loss: 0.481794

epoch 377
train lattice loss: 0.378114	coord loss: 0.481095

epoch 378
train lattice loss: 0.380528	coord loss: 0.481065

epoch 379
train lattice loss: 0.380153	coord loss: 0.483120

epoch 380
train lattice loss: 0.378028	coord loss: 0.480485
val lattice loss: 0.453728	coord loss: 0.533402
save model with optimal loss

epoch 381
train lattice loss: 0.379591	coord loss: 0.482233

epoch 382
train lattice loss: 0.378465	coord loss: 0.477606

epoch 383
train lattice loss: 0.375585	coord loss: 0.480874

epoch 384
train lattice loss: 0.382280	coord loss: 0.484744

epoch 385
train lattice loss: 0.377232	coord loss: 0.480694

epoch 386
train lattice loss: 0.375268	coord loss: 0.478454

epoch 387
train lattice loss: 0.378648	coord loss: 0.485018

epoch 388
train lattice loss: 0.374635	coord loss: 0.483254

epoch 389
train lattice loss: 0.376298	coord loss: 0.482646

epoch 390
train lattice loss: 0.377667	coord loss: 0.482215
val lattice loss: 0.459066	coord loss: 0.544302

epoch 391
train lattice loss: 0.380021	coord loss: 0.479904

epoch 392
train lattice loss: 0.380167	coord loss: 0.475291

epoch 393
train lattice loss: 0.379652	coord loss: 0.482825

epoch 394
train lattice loss: 0.376447	coord loss: 0.480789

epoch 395
train lattice loss: 0.376810	coord loss: 0.479848

epoch 396
train lattice loss: 0.375327	coord loss: 0.483659

epoch 397
train lattice loss: 0.382233	coord loss: 0.473681

epoch 398
train lattice loss: 0.373560	coord loss: 0.477880

epoch 399
train lattice loss: 0.375552	coord loss: 0.480263

epoch 400
train lattice loss: 0.379540	coord loss: 0.481196
val lattice loss: 0.452697	coord loss: 0.546208

epoch 401
train lattice loss: 0.374817	coord loss: 0.473182

epoch 402
train lattice loss: 0.376756	coord loss: 0.478600

epoch 403
train lattice loss: 0.375517	coord loss: 0.482997

epoch 404
train lattice loss: 0.377716	coord loss: 0.478449

epoch 405
train lattice loss: 0.376406	coord loss: 0.483540

epoch 406
train lattice loss: 0.373092	coord loss: 0.479025

epoch 407
train lattice loss: 0.374850	coord loss: 0.473348

epoch 408
train lattice loss: 0.377053	coord loss: 0.472699

epoch 409
train lattice loss: 0.375529	coord loss: 0.472781

epoch 410
train lattice loss: 0.374199	coord loss: 0.483704
val lattice loss: 0.464532	coord loss: 0.540336

epoch 411
train lattice loss: 0.373374	coord loss: 0.481518

epoch 412
train lattice loss: 0.377054	coord loss: 0.476282

epoch 413
train lattice loss: 0.377611	coord loss: 0.479102

epoch 414
train lattice loss: 0.376141	coord loss: 0.474051

epoch 415
train lattice loss: 0.375276	coord loss: 0.475240

epoch 416
train lattice loss: 0.376256	coord loss: 0.480782

epoch 417
train lattice loss: 0.377837	coord loss: 0.475515

epoch 418
train lattice loss: 0.374576	coord loss: 0.474601

epoch 419
train lattice loss: 0.373160	coord loss: 0.477511

epoch 420
train lattice loss: 0.373297	coord loss: 0.478479
val lattice loss: 0.461533	coord loss: 0.535230

epoch 421
train lattice loss: 0.376632	coord loss: 0.477622

epoch 422
train lattice loss: 0.375310	coord loss: 0.477090

epoch 423
train lattice loss: 0.380783	coord loss: 0.478036

epoch 424
train lattice loss: 0.374682	coord loss: 0.472516

epoch 425
train lattice loss: 0.374257	coord loss: 0.478696

epoch 426
train lattice loss: 0.373506	coord loss: 0.473942

epoch 427
train lattice loss: 0.375137	coord loss: 0.473816

epoch 428
train lattice loss: 0.378173	coord loss: 0.475382

epoch 429
train lattice loss: 0.377255	coord loss: 0.474991

epoch 430
train lattice loss: 0.374357	coord loss: 0.477399
val lattice loss: 0.461508	coord loss: 0.547835

epoch 431
train lattice loss: 0.375326	coord loss: 0.481581

epoch 432
train lattice loss: 0.374429	coord loss: 0.477258

epoch 433
train lattice loss: 0.376361	coord loss: 0.469830

epoch 434
train lattice loss: 0.375454	coord loss: 0.479696

epoch 435
train lattice loss: 0.374643	coord loss: 0.467975

epoch 436
train lattice loss: 0.378561	coord loss: 0.472538

epoch 437
train lattice loss: 0.375460	coord loss: 0.478743

epoch 438
train lattice loss: 0.377243	coord loss: 0.474043

epoch 439
train lattice loss: 0.373502	coord loss: 0.470836

epoch 440
train lattice loss: 0.377030	coord loss: 0.469810
val lattice loss: 0.465524	coord loss: 0.553552

epoch 441
train lattice loss: 0.373588	coord loss: 0.472358

epoch 442
train lattice loss: 0.372840	coord loss: 0.477967

epoch 443
train lattice loss: 0.375706	coord loss: 0.472221

epoch 444
train lattice loss: 0.375375	coord loss: 0.472496

epoch 445
train lattice loss: 0.377034	coord loss: 0.471104

epoch 446
train lattice loss: 0.372992	coord loss: 0.473960

epoch 447
train lattice loss: 0.376307	coord loss: 0.467453

epoch 448
train lattice loss: 0.378417	coord loss: 0.470663

epoch 449
train lattice loss: 0.373684	coord loss: 0.474064

epoch 450
train lattice loss: 0.371100	coord loss: 0.472246
val lattice loss: 0.462823	coord loss: 0.553333

epoch 451
train lattice loss: 0.373449	coord loss: 0.472622

epoch 452
train lattice loss: 0.377855	coord loss: 0.470269

epoch 453
train lattice loss: 0.371510	coord loss: 0.472635

epoch 454
train lattice loss: 0.378052	coord loss: 0.471216

epoch 455
train lattice loss: 0.374776	coord loss: 0.473506

epoch 456
train lattice loss: 0.372935	coord loss: 0.474324

epoch 457
train lattice loss: 0.375958	coord loss: 0.473001

epoch 458
train lattice loss: 0.371513	coord loss: 0.471574

epoch 459
train lattice loss: 0.373826	coord loss: 0.471711

epoch 460
train lattice loss: 0.372564	coord loss: 0.469874
val lattice loss: 0.463650	coord loss: 0.543082

epoch 461
train lattice loss: 0.372798	coord loss: 0.464113

epoch 462
train lattice loss: 0.373216	coord loss: 0.475660

epoch 463
train lattice loss: 0.372091	coord loss: 0.471055

epoch 464
train lattice loss: 0.372753	coord loss: 0.467085

epoch 465
train lattice loss: 0.373161	coord loss: 0.472102

epoch 466
train lattice loss: 0.370549	coord loss: 0.470825

epoch 467
train lattice loss: 0.370860	coord loss: 0.472787

epoch 468
train lattice loss: 0.374660	coord loss: 0.476577

epoch 469
train lattice loss: 0.371857	coord loss: 0.472698

epoch 470
train lattice loss: 0.372241	coord loss: 0.472354
val lattice loss: 0.454562	coord loss: 0.540398

epoch 471
train lattice loss: 0.374230	coord loss: 0.472321

epoch 472
train lattice loss: 0.372533	coord loss: 0.475198

epoch 473
train lattice loss: 0.371233	coord loss: 0.469562

epoch 474
train lattice loss: 0.371380	coord loss: 0.472319

epoch 475
train lattice loss: 0.371997	coord loss: 0.474004

epoch 476
train lattice loss: 0.374297	coord loss: 0.471048

epoch 477
train lattice loss: 0.372894	coord loss: 0.470170

epoch 478
train lattice loss: 0.375196	coord loss: 0.463701

epoch 479
train lattice loss: 0.371033	coord loss: 0.469819

epoch 480
train lattice loss: 0.373712	coord loss: 0.470980
val lattice loss: 0.451838	coord loss: 0.536959

epoch 481
train lattice loss: 0.371538	coord loss: 0.476236

epoch 482
train lattice loss: 0.370192	coord loss: 0.470926

epoch 483
train lattice loss: 0.373586	coord loss: 0.471850

epoch 484
train lattice loss: 0.374082	coord loss: 0.469607

epoch 485
train lattice loss: 0.372607	coord loss: 0.469036

epoch 486
train lattice loss: 0.375977	coord loss: 0.470619

epoch 487
train lattice loss: 0.371881	coord loss: 0.473446

epoch 488
train lattice loss: 0.370468	coord loss: 0.465617

epoch 489
train lattice loss: 0.370962	coord loss: 0.468224

epoch 490
train lattice loss: 0.369930	coord loss: 0.470812
val lattice loss: 0.470577	coord loss: 0.534369

epoch 491
train lattice loss: 0.369984	coord loss: 0.466986

epoch 492
train lattice loss: 0.374268	coord loss: 0.469041

epoch 493
train lattice loss: 0.372945	coord loss: 0.467170

epoch 494
train lattice loss: 0.370681	coord loss: 0.464855

epoch 495
train lattice loss: 0.372123	coord loss: 0.465152

epoch 496
train lattice loss: 0.370683	coord loss: 0.470916

epoch 497
train lattice loss: 0.371777	coord loss: 0.464822

epoch 498
train lattice loss: 0.374330	coord loss: 0.472456

epoch 499
train lattice loss: 0.374665	coord loss: 0.467312

epoch 500
train lattice loss: 0.368792	coord loss: 0.464869
val lattice loss: 0.459801	coord loss: 0.542969


save model in the last epoch

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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
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  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
/home/admin.shengchao.liu/anaconda3/envs/Crystallization/lib/python3.7/site-packages/pymatgen/io/cif.py:1121: UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid issues with finite precision.
  warnings.warn("Issues encountered while parsing CIF: %s" % "\n".join(self.warnings))
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{'match_rate': 0.11944169960474309, 'rms_dist': 0.15220680467251735}
end
Fri 09 Feb 2024 01:28:51 PM EST