[TMLR 2023] Training and simulating MD with ML force fields
☆116Oct 30, 2024Updated 2 years ago
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"☆88May 6, 2022Updated 4 years ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 4 months ago
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆52May 4, 2026Updated 5 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- NequIP is a code for building E(3)-equivariant interatomic potentials☆972Oct 19, 2026Updated last week
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated 3 months ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- CUDA implementations of MACE models☆22Aug 19, 2025Updated last year
- Robust NN MD simulator☆21Aug 3, 2023Updated 3 years ago
- Reversible molecular simulation☆14May 28, 2025Updated last year
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆222Apr 26, 2023Updated 3 years ago
- ☆22May 7, 2025Updated last year
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆721Apr 21, 2026Updated 6 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆76Aug 26, 2023Updated 3 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 4 years ago
- scalable molecular simulation☆144Apr 28, 2026Updated 6 months ago
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆506May 29, 2026Updated 5 months ago
- Training neural network potentials☆483Oct 19, 2026Updated last week
- Sparse Gaussian Process Potentials☆28May 8, 2026Updated 5 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- train and use graph-based ML models of potential energy surfaces☆131Sep 22, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- N-Dimensional MD engine with symmetry group constraints written in C☆54Jul 24, 2024Updated 2 years ago
- ☆12Sep 16, 2024Updated 2 years ago
- Pytorch differentiable molecular dynamics☆188Sep 5, 2022Updated 4 years ago
- jax library for E3 Equivariant Neural Networks☆235Apr 1, 2026Updated 6 months ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆361Oct 3, 2023Updated 3 years ago
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,401Updated this week
- Topological Data Analysis on protein structures from crystalized structures and AlphaFold DB.☆12Feb 4, 2026Updated 8 months ago
- E(3) Steerable Graph Neural Network☆128Feb 10, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆237Apr 17, 2026Updated 6 months ago
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆105Sep 14, 2026Updated last month
- A collection of QM data for training potential functions☆206Feb 25, 2026Updated 8 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆282Apr 16, 2026Updated 6 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆32Oct 20, 2026Updated last week
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆349Jan 25, 2026Updated 9 months ago
- Tutorial and examples for various types of simulations with i-PI and MLIPs☆15Jul 24, 2025Updated last year