Related Issues (20)
- cuaev tests fail with pytorch nightly
- New Release? HOT 4
- generate dataset for torchani HOT 1
- Creating datasets with variable length structures
- how to get the para in Torchaani.aevComputer (RCR, RCA, ETAR, SHFR, Etaa, Zeta, SHFA, SHFZ, 3)
- ANI-2x dataset files HOT 3
- torch.jit.script profile guided optimisations produce errors in aev_computer gradients HOT 1
- ANI-2xt release
- ASE vibrations example HOT 1
- GPU-enabled ANI-2x potential for MD simulations in ASE HOT 3
- PBC conditions increase memory consumption by more than 20 times HOT 1
- Which cuda version was it tested with? HOT 3
- Is torchani.models.ANI2x the recommended production model? [question] HOT 2
- Any way to subset Ensemble to 2 or 4 of the 8 models? HOT 2
- List of supported atoms nowhere to be seen in the documentation [documentation enhancement] HOT 4
- Are you sure the energies are in Hartree? HOT 2
- please do not log to standard output
- -
- Please switch to the latest lark dependency
- Zero stress tensors in NPT simulations HOT 1
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