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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

Are there any example scripts for ML/MM?

Status: Open.

#89 In openmm/openmm-ml;

· Ko-o-o opened on Jan 16, 2025

Generate Protein - Ligand System

Status: Open.

#81 In openmm/openmm-ml;

· entropybit opened on May 21, 2024

Interface to AIMNet2

enhancementNew feature or requestNew feature or request

Status: Open.

#63 In openmm/openmm-ml;

· peastman opened on Oct 24, 2023

Installing openmm-ml does not install nnpops

Status: Open.

#54 In openmm/openmm-ml;

· jchodera opened on Apr 28, 2023

createMixedSystem() for switching a whole waterbox

Status: Open.

#52 In openmm/openmm-ml;

· JohannesKarwou opened on Mar 21, 2023

NaNs when using torchani

Status: Open.

#50 In openmm/openmm-ml;

· peastman opened on Mar 17, 2023

Feature request: Interface with NEQUIP

Status: Open.

#48 In openmm/openmm-ml;

· asedova opened on Dec 22, 2022

Add installation instructions to README

Status: Open.

#46 In openmm/openmm-ml;

· jchodera opened on Dec 13, 2022