machine-learning-potentials

Fast building, analysis, simulation and visualization of atomistic systems, in Python.

🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO

Deep Potential Evolution Accelerator

Take the pain out of installing and running machine-learning interatomic potentials: every major MLIP in one registry, set up, verified and run by your LLM.

Reference-audited AI coding-agent skill library for computational chemistry, materials modeling, atomistic simulation, scientific ML, and related workflows.

Awesome benchmark list for MLIPS or MLFFs or MLPs or LAMs

This repository contains a suite of scripts designed to automate thermodynamic properties of materials, using MatterSim, a universal machine learning interatomic potential, for geometry optimization and force constant calculations, integrated with Phonopy-QHA for Quasi-Harmonic Approximation.

Scripts for "Hierarchical universal open structure dataset for atomistic modeling" paper

Autonomous active-learning pipeline (MACE + jobflow) that trains an MLIP to DFT-level accuracy, automates CI-NEB calculations and extracts Brønsted–Evans–Polanyi scaling relations for H₂ dissociation on N-doped graphene-supported Pd single-atom catalysts.

PLUMED integration for torch-sim: independent MetaD/OPES biases, batched molecular dynamics, and checkpoint/restart for non-periodic systems.

PET machine-learning interatomic potentials in C++ with Kokkos: CUDA, HIP and CPU, with a LAMMPS package

Runnable workflows on the ORCHID data (PhaseForge+, ESPEI, one-shot MLIP phase diagrams)

A flat, transparent, and pure PyTorch reimplementation of DeePMD-kit using REA. Simplified architectures, detailed commentary, and zero LAMMPS dependency for effortless learning and hacking.

Code to reproduce "Quantum machine learning interatomic potential" (arXiv:2607.27841): inserting quantum circuits into ANI-style neural network interatomic potentials via transfer learning.

How close do universal and DFT-fine-tuned MACE potentials come to DFT for Li transport in Li6PS5Cl? 42 MD trajectories benchmarked against DFT forces and AIMD diffusion.

MolAstria · 计算化学研究导航：2,600+ 条资源每周更新、25 章讲解手册、46 种期刊投稿指南、27 个科学大模型、15 个机器学习势在线计算。A computational chemistry atlas: 2,600+ resources refreshed weekly, a 25-chapter handbook, 46 journals, 27 science models, a Model API with 15 ML potentials, quantum chemistry in the browser and an AI lab.

Automatic-differentiation-based Gaussian processes for molecular and materials potential energy surfaces.

MLIP screening of Cu bimetallic alloys for acetylene electroreduction — built on EleCatML by J. Chen.

A graphite heat shield heated to 10,000 K and simulated atom by atom with the Orb-v3 machine-learned potential.

Topological witnesses for polymer chains in Rust — Gauss linking in closed form, Alexander determinant at t=-1, and the falsification harness that withdrew three of its own four hypotheses.