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orb-models

ORB forcefield models from Orbital Materials

PythonEmerging

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8

Last push

2mo ago

Recent commits

Latest commits.

Bump `nvalchemiops==0.3.0` (#157)
a5f1a38Vaidotas (Vaidas) Šimkus3mo ago
Fix enable/disable stress in `finetune.py` (#155)
d839657Vaidotas (Vaidas) Šimkus3mo ago
Reimplement from_ase_atoms_list with parallel Alchemi-based graph construction (#154)
b0ace47Zhendong Cao3mo ago
Added dftd3_parameters.pt to the package (#151)
12fd31dVaidotas (Vaidas) Šimkus3mo ago
Enable stress prediction for orb-v3-conservative-omol (#150)
095cd1fTim Duignan4mo ago

clean: bye bye statedict (#147)

d7aa220Rhys Goodall4mo ago

Fix custom ref energies shape (#146)

1b7b785Vaidotas (Vaidas) Šimkus4mo ago

Alchemiops KNN+D3, TorchSim, Refactor (#143)

d5afa35Vaidotas (Vaidas) Šimkus4mo ago

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