[TMLR 2023] Training and simulating MD with ML force fields
☆115Oct 30, 2024Updated last year
Alternatives and similar repositories for MDsim
Users that are interested in MDsim are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆86May 6, 2022Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53Jun 13, 2023Updated 2 years ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 2 months ago
- Neural Network Force Field based on PyTorch☆289Feb 10, 2026Updated 2 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆20Aug 30, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆890Mar 25, 2026Updated 2 weeks ago
- Build neural networks for machine learning force fields with JAX☆135Jun 2, 2025Updated 10 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Jul 24, 2024Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆695Jan 7, 2026Updated 3 months ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Aug 26, 2023Updated 2 years ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆472Mar 4, 2026Updated last month
- ☆22May 7, 2025Updated 11 months ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆219Apr 26, 2023Updated 2 years ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 7 months ago
- scalable molecular simulation☆141Mar 30, 2026Updated last week
- ☆11Sep 16, 2024Updated last year
- Universal interatomic potentials for advanced materials modeling☆195Mar 31, 2026Updated last week
- Robust NN MD simulator☆21Aug 3, 2023Updated 2 years ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 7 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,132Updated this week
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆95Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Pytorch differentiable molecular dynamics☆185Sep 5, 2022Updated 3 years ago
- E(3) Steerable Graph Neural Network☆128Feb 10, 2023Updated 3 years ago
- Training neural network potentials☆471Mar 31, 2026Updated last week
- jax library for E3 Equivariant Neural Networks☆227Apr 1, 2026Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 7 months ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆335Jan 25, 2026Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆156Mar 25, 2026Updated 2 weeks ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆353Oct 3, 2023Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated last month
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Equivariant machine learning interatomic potentials in JAX.☆94Feb 10, 2026Updated 2 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last month
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆16Jul 3, 2025Updated 9 months ago
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 8 months ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 9 months ago
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Aug 9, 2022Updated 3 years ago