Fast, hackable neural-network force fields and molecular dynamics in JAX.
☆47Oct 27, 2026Updated this week
Alternatives and similar repositories for deepmd-jax
Users that are interested in deepmd-jax are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆25Jul 14, 2023Updated 3 years ago
- Multi-dimensional (generalized) Langevin equation☆12Sep 14, 2024Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆74Oct 23, 2026Updated last week
- Compute neighbor lists for atomistic systems☆88Oct 22, 2026Updated last week
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆44Mar 1, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- This repo contains codes for QEq energy and force calculations, and the DP-QEq MD simulation☆13Jul 25, 2025Updated last year
- A flexible and performant framework for training machine learning potentials.☆39Oct 19, 2026Updated last week
- ☆17Apr 22, 2025Updated last year
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 4 months ago
- Reversible molecular simulation☆14May 28, 2025Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆32Oct 20, 2026Updated last week
- Machine Learned Interatomic Potential Tools☆25Updated this week
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- Public releases of the msmJAX fast electrostatics code☆13Mar 26, 2026Updated 7 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- OpenMM plugin for running JAX force fields through JaxForce☆16Aug 10, 2026Updated 2 months ago
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆21May 26, 2026Updated 5 months ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Dec 27, 2024Updated last year
- ☆43Updated this week
- ☆22May 7, 2025Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Oct 9, 2026Updated 3 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆113Aug 10, 2026Updated 2 months ago
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆19Jan 6, 2026Updated 9 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆83Aug 3, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- ☆14Feb 11, 2025Updated last year
- JAX-based framework for Lattice Hamiltonian simulation☆25Updated this week
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆62May 27, 2026Updated 5 months ago
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- STable AutoCorrelation Integral Estimator for time-correlated data☆20Oct 12, 2026Updated 2 weeks ago
- ☆17Jul 23, 2026Updated 3 months ago
- Grain-boundary generator with Atomman☆13Sep 24, 2022Updated 4 years ago
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 4 months 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.
- ☆61Updated this week
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- ☆63Sep 16, 2026Updated last month
- A Julia package for fitting the equation of state of solids, and more☆16Jun 18, 2026Updated 4 months ago
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆17Apr 16, 2026Updated 6 months ago
- DeePMD-kit plugin for various graph neural network models☆57Updated this week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆35May 4, 2026Updated 5 months ago