Issues

• Adding UBio-MolFM as a potential: in-tree, or as a plugin?

  bug
  openmm/openmm-ml#171 · Filter by author Cedrus810 opened on Sep 29, 2026
  3

• # [BUG] openmmml 1.8: AIMNet2 on a particle subset (ML/MM) + PBC → AssertionError: Invalid shape (1.7 works)

  openmm/openmm-ml#170 · Filter by author Kamecs opened on Sep 19, 2026
  1

• Support for chemical bonds crossing the ML-MM boundary in ML/MM simulations using link atoms

  openmm/openmm-ml#160 · Filter by author epretti opened on Jul 24, 2026
  4

• 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

  openmm/openmm-ml#142 · Filter by author jagriti-iisc opened on Apr 23, 2026
  44

• Difference between AceFF Energies Before and After Compilation with CUDA

  openmm/openmm-ml#136 · Filter by author fjclark opened on Mar 27, 2026
  4

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

  openmm/openmm-ml#119 · Filter by author qinghualiao opened on Feb 13, 2026
  3

• Proposed API for embedding potentials

  openmm/openmm-ml#108 · Filter by author JMorado opened on Dec 5, 2025
  27

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

  openmm/openmm-ml#97 · Filter by author EidRashed opened on May 2, 2025
  2

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

  openmm/openmm-ml#95 · Filter by author asoyemi1 opened on Apr 16, 2025
  1

• minimization with ANI mixed system is slow

  openmm/openmm-ml#94 · Filter by author gavinbas-tx opened on Apr 1, 2025
  7

• Document MonteCarloBarostat behavior with periodic ML potentials?

  openmm/openmm-ml#91 · Filter by author jchodera opened on Feb 4, 2025
  2

• Generate Protein - Ligand System

  openmm/openmm-ml#81 · Filter by author entropybit opened on May 21, 2024
  5

• Installing openmm-ml does not install nnpops

  openmm/openmm-ml#54 · Filter by author jchodera opened on Apr 28, 2023
  3

• createMixedSystem() for switching a whole waterbox

  openmm/openmm-ml#52 · Filter by author JohannesKarwou opened on Mar 21, 2023
  5

• NaNs when using torchani

  openmm/openmm-ml#50 · Filter by author peastman opened on Mar 17, 2023
  11

• Feature request: Interface with NEQUIP

  openmm/openmm-ml#48 · Filter by author asedova opened on Dec 22, 2022
  3

• Add installation instructions to README

  openmm/openmm-ml#46 · Filter by author jchodera opened on Dec 13, 2022
  1

• Error with addExclusion()

  openmm/openmm-ml#38 · Filter by author JohannesKarwou opened on Sep 5, 2022
  4

• Models requiring more information

  openmm/openmm-ml#30 · Filter by author peastman opened on Jun 9, 2022
  2

• Errors with ANI

  openmm/openmm-ml#23 · Filter by author peastman opened on Feb 16, 2022
  14

• How is openmm-ml supposed to work with NNPOps

  openmm/openmm-ml#19 · Filter by author jchodera opened on Jan 21, 2022
  1

• Supported NNP architectures

  openmm/openmm-ml#17 · Filter by author raimis opened on Nov 10, 2021

• ML intermolecular interactions between the ML and MM subregions of the system

  openmm/openmm-ml#16 · Filter by author jeherr opened on Nov 3, 2021
  17

• Create a README with information on how to use this (or where the docs live)

  openmm/openmm-ml#15 · Filter by author jchodera opened on Oct 25, 2021
  1

• Allow use of NNPOps when creating an ANIForce

  enhancement
  openmm/openmm-ml#14 · Filter by author jchodera opened on Sep 17, 2021