Search results

Allow use of custom models with AIMNet2

Status: Open.

#155 In openmm/openmm-ml;

· fjclark opened on Jul 6, 2026

PolarMACE (MACE-Polar-1) support: missing keys in _computeMACE inputDict

Status: Open.

#143 In openmm/openmm-ml;

· ehinks opened on Apr 25, 2026

issue while running pretrained mace model with openmm MACELES checkpoint runs in native MACE GPU but fails in OpenMM-ML CUDA with CPU/CUDA tensor mismatch in torch.functional.tensordot

Status: Open.

#142 In openmm/openmm-ml;

· jagriti-iisc opened on Apr 23, 2026

Difference between AceFF Energies Before and After Compilation with CUDA

Status: Open.

#136 In openmm/openmm-ml;

· fjclark opened on Mar 27, 2026

How can be openMM-ML v1.5 installed with CUDA 12.2?

Status: Open.

#119 In openmm/openmm-ml;

· qinghualiao opened on Feb 13, 2026

Proposed API for embedding potentials

Status: Open.

#108 In openmm/openmm-ml;

· JMorado opened on Dec 5, 2025

torch.load fails for AIMNet2 models (.jpt) with PyTorch >= 2.6 due to weights_only=True default

Status: Open.

#97 In openmm/openmm-ml;

· EidRashed opened on May 2, 2025

Update openmm-ml interface with NequIP to work with newer pytorch and CUDA versions

Status: Open.

#95 In openmm/openmm-ml;

· asoyemi1 opened on Apr 16, 2025

minimization with ANI mixed system is slow

Status: Open.

#94 In openmm/openmm-ml;

· gavinbas-tx opened on Apr 1, 2025

Document MonteCarloBarostat behavior with periodic ML potentials?

Status: Open.

#91 In openmm/openmm-ml;

· jchodera opened on Feb 4, 2025

Generate Protein - Ligand System

Status: Open.

#81 In openmm/openmm-ml;

· entropybit opened on May 21, 2024

Installing openmm-ml does not install nnpops

Status: Open.

#54 In openmm/openmm-ml;

· jchodera opened on Apr 28, 2023