Commit History

Remove mislabeled mep_150 folder (was rigid proton-slide, not MEP)
b4b989e
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Add 145-frame true glycine proton-transfer MEP
24aac7a
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Add 150-frame rigid proton-slide path (renamed from mislabeled mep_150)
9b3c509
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Upload DFT-relaxed glycine PT dataset
e57c552
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Add relaxed glycine PT scan (579 xTB-relaxed geometries, wB97X-D3 E/F/H).
55feabb
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Add 150-frame glycine proton-transfer MEP (orca_wb97x_631gd_glycine_pt_mep_150)
cf64512
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Add glycine proton-transfer MEP DFT dataset
b00f631
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Remove coarse glycine proton-transfer scan
3a3713e
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Upload folder using huggingface_hub
cb96877
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Add original EQV2 checkpoint
83cf295
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Update checkpoint configs
4a3b5ce
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Update checkpoint configs
aa8b02b
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andreasburger commited on

Update checkpoint configs
1df86e4
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andreasburger commited on

Add glycine proton-transfer ORCA wB97X scan
44092b8
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Update hip_v2 checkpoint
d3abd85
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Update README.md
01ef453
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Add ORCA wB97X CHNO Hessian dataset
2817ab9
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Upload HIP v3 checkpoints
4909569
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Upload hip_v2.ckpt
3a0aef9
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Update HIP
28df314
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Upload folder using huggingface_hub
8f6bf0a
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Delete ckpt
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Delete nets
ebe6a47
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Delete ocpmodels
5743861
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Delete example_inference.py
62b2970
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Delete equiformer_calculator.py
4483365
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Delete equiformer_ase_calculator.py
06c178e
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Delete data
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Delete docs
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Delete configs
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Delete readme.md
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initial commit
1b2dbab
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