| { |
| "_comment": "that's all", |
| "model": { |
| "shared_dict": { |
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| "Os", |
| "Ir", |
| "Pt", |
| "Au", |
| "Hg", |
| "Tl", |
| "Pb", |
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| "Po", |
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| "Fr", |
| "Ra", |
| "Ac", |
| "Th", |
| "Pa", |
| "U", |
| "Np", |
| "Pu", |
| "Am", |
| "Cm", |
| "Bk", |
| "Cf", |
| "Es", |
| "Fm", |
| "Md", |
| "No", |
| "Lr", |
| "Rf", |
| "Db", |
| "Sg", |
| "Bh", |
| "Hs", |
| "Mt", |
| "Ds", |
| "Rg", |
| "Cn", |
| "Nh", |
| "Fl", |
| "Mc", |
| "Lv", |
| "Ts", |
| "Og" |
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| "e_dim": 64, |
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| 240, |
| 240 |
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| "_comment": "that's all" |
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| "fitting_net": "shared_fitting" |
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| "Metals_AgAu_PBED3": { |
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| "Others_In2Se3": { |
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| "fitting_net": "shared_fitting" |
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| "Alloy_tongqi": { |
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| "fitting_net": "shared_fitting" |
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| } |
| } |
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| "_comment": "that's all" |
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| "_comment": "that's all" |
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| "Domains_FerroEle": { |
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| "batch_size": "auto:256", |
| "_comment": "that's all" |
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| "Domains_SSE_PBE": { |
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| "Domains_SemiCond": { |
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| "_comment": "that's all" |
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| }, |
| "H2O_H2O_PD": { |
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| "batch_size": "filter:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
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| "batch_size": 1, |
| "_comment": "that's all" |
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| }, |
| "Metals_AlMgCu": { |
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| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Metals_AlMgCu/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Metals_AlMgCu/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Metals_AgAu_PBED3": { |
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| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Metals_AgAu_PBED3/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Metals_AgAu_PBED3/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Others_In2Se3": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Others_In2Se3_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Others_In2Se3/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Others_In2Se3/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "MPGen_OpenCSP": { |
| "stat_file": "/mnt/data_nas/penganyang/dpa2paper/stats/openlam/MPGen_OpenCSP_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/MPGen_OpenCSP/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/MPGen_OpenCSP/trn.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Alloy_tongqi": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Alloy_tongqi_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Alloy_tongqi/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Alloy_tongqi/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "SSE_ABACUS": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/SSE_ABACUS_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/SSE_ABACUS/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/SSE_ABACUS/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Hybrid_Perovskite": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Hybrid_Perovskite_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Hybrid_Perovskite/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Hybrid_Perovskite/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Electrolyte": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Electrolyte_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Electrolyte/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Electrolyte/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "ODAC23": { |
| "stat_file": "/mnt/data_nas/penganyang/dpa2paper/stats/openlam/ODAC23_downsample_1108_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/ODAC23/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/ODAC23/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Alex2D": { |
| "stat_file": "/mnt/data_nas/penganyang/dpa2paper/stats/openlam/alexandria_split_1108_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Alex2D/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Alex2D/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Omat24": { |
| "stat_file": "/mnt/data_nas/penganyang/dpa2paper/stats/openlam/Omat24_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OMat24/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OMat24/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "OC20M": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/OC20M_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OC20M/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OC20M/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "OC22": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/OC22_CALM_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OC22/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/OC22/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "Organic_Reactions": { |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Organic_Reactions_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Organic_Reactions/trn.lmdb", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/Organic_Reactions/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| }, |
| "MPTrj":{ |
| "stat_file": "/mnt/data_nas/penganyang/dpa2paper/stats/openlam/MPTrj_with_fparam_0_1.hdf5", |
| "training_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/MPTrj/trn.lmdb", |
| "auto_prob": "prob_sys_size;0:422:0.5;422:839:0.5", |
| "batch_size": "auto:256", |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": "/aisi-nas/public/public_data_arxiv/LMDB/MPTrj/val.lmdb", |
| "batch_size": 1, |
| "_comment": "that's all" |
| } |
| } |
| }, |
| "numb_steps": 8000000, |
| "gradient_max_norm": 5.0, |
| "max_ckpt_keep": 5000, |
| "warmup_steps": 0, |
| "seed": 10, |
| "disp_file": "lcurve.out", |
| "disp_freq": 2000, |
| "save_freq": 20000, |
| "_comment": "that's all" |
| } |
| } |
|
|
