Machine learning interatomic potential for condensed-phase reactive chemistry
☆21Jun 6, 2024Updated last year
Alternatives and similar repositories for ani-1xnr
Users that are interested in ani-1xnr are comparing it to the libraries listed below
Sorting:
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Feb 28, 2026Updated last week
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated 11 months ago
- Infrastructure to implement and train NNPs☆24Updated this week
- Nanoreactor analysis codes (not yet released)☆12Apr 24, 2023Updated 2 years ago
- ☆28Nov 4, 2024Updated last year
- ☆18Jul 29, 2024Updated last year
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- MLP training for molecular systems☆57Feb 24, 2026Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆28Aug 27, 2025Updated 6 months ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆47Jan 21, 2026Updated last month
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆23Feb 25, 2026Updated last week
- MACE-OFF23 models☆60Jan 29, 2025Updated last year
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Feb 23, 2026Updated last week
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month
- ☆22Mar 18, 2024Updated last year
- i-PI: a universal force engine☆287Feb 23, 2026Updated last week
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated last week
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Repository of Quantum Datasets Publicly Available☆59Jun 19, 2025Updated 8 months ago
- Fitting interatomic potential for molecular dynamics☆13Sep 3, 2021Updated 4 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆56Feb 13, 2026Updated 3 weeks ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆60Jan 21, 2026Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆120Feb 23, 2026Updated last week
- byteff source code☆78Feb 26, 2025Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆56Feb 23, 2026Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- Row is a command line tool that helps you manage workflows on HPC resources.☆15Updated this week
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆153Nov 12, 2025Updated 3 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 4 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- ☆18Nov 19, 2024Updated last year
- ☆53Jul 13, 2022Updated 3 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated last year
- Automated reaction pathway search for gas-phase molecules☆60Nov 8, 2025Updated 3 months ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago