A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.
☆37Mar 8, 2026Updated last month
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☆23Jul 14, 2023Updated 2 years ago
- Multi-dimensional (generalized) Langevin equation☆12Sep 14, 2024Updated last year
- Compute neighbor lists for atomistic systems☆75Updated this week
- Deep Potential Evolution Accelerator☆25Apr 7, 2026Updated last week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 7 months ago
- Deploy open-source AI quickly and easily - Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A Julia package for fitting the equation of state of solids, and more☆16Sep 18, 2025Updated 7 months ago
- A package to process electrochemical results from atomistic simulations.☆16Jul 14, 2025Updated 9 months ago
- ☆48Updated this week
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆79Apr 1, 2026Updated 2 weeks ago
- Machine Learned Interatomic Potential Tools☆25Updated this week
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆57Nov 26, 2025Updated 4 months ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆43Mar 1, 2025Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 8 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.
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- ☆21Nov 29, 2021Updated 4 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Apr 10, 2026Updated last week
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 5 months ago
- A tool for constructing accurate machine learning force fields in moir\'e systems☆16Feb 12, 2026Updated 2 months ago
- ☆14Mar 18, 2025Updated last year
- MCMC-based algorithm for sampling surface reconstructions☆41Mar 1, 2026Updated last month
- A RL framework for Crystal Structure Generation using GRPO☆43Feb 8, 2026Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated last month
- 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.
- Python Suite for Advanced General Ensemble Simulations☆100Jan 30, 2026Updated 2 months ago
- ☆122Updated this week
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆31Mar 14, 2026Updated last month
- add the influence of external field to REANN model☆26Sep 20, 2024Updated last year
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Dec 27, 2024Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆53Oct 21, 2025Updated 5 months ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Time-reversal Euclidean neural networks based on e3nn☆19Sep 29, 2024Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆95Feb 10, 2026Updated 2 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.
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- Moment Invariants Local Atomic Descriptor☆34Aug 20, 2024Updated last year
- A Julian toolkit for solid-state chemical theory.☆33Nov 11, 2025Updated 5 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated 2 weeks ago
- DeePMD-kit plugin for various graph neural network models☆54Updated this week
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 years ago