Related Issues (20)
- How to use GAP-SOAP to fit only energy, not force HOT 2
- How can I treat pseudo-hydrogens? HOT 4
- md and vasp_driver binaries missing from pypi installation HOT 4
- No potential for Na Emt !?
- quippy.Potential reading problem HOT 9
- Published data question
- Descriptor initializing error HOT 20
- Simplify MPI workflow HOT 5
- gpCoordinates_sparsify: does not exist HOT 5
- Gaussian Approximation Potential of EC/EMC Solvent HOT 1
- Config creation for MPI run HOT 2
- GAP_fit MPI: unexpected out-of-memory HOT 5
- Unknown key errors with openmp+openmpi HOT 7
- Problem Installing Lammps with QUIP -gnu compiler on Ubuntu HOT 2
- Get unreasonable amorphous models by GAP potentials HOT 2
- Segmentation fault error when using trained model HOT 11
- Incorrect MPI potential - "stubborn dimers" in simulated structures HOT 3
- Atom species 11 present in teaching XYZ, but not found corresponding isolated representative SYSTEM ABORT: Determination of e0 was requested to be based on isolated atom energies, but not all atom types present in the XYZ had an isolated representative. STOP 1 HOT 3
- long float fields incomment line break gap_fit HOT 9
- Pre-trained potential HOT 9
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