DeePMD-kit plugin for various graph neural network models
☆54Apr 24, 2026Updated last week
Alternatives and similar repositories for deepmd-gnn
Users that are interested in deepmd-gnn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 2nd generation of the Deep Potential GENerator☆40Apr 13, 2026Updated 2 weeks ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆192Apr 7, 2026Updated 3 weeks ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆92Updated this week
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆26Feb 14, 2025Updated last year
- PaiNN in jax☆11Jan 14, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57Apr 20, 2026Updated last week
- ☆21Nov 29, 2021Updated 4 years ago
- 基于python的PLUMED的可视化界面开发☆13Jan 8, 2025Updated last year
- A Python package for manipulating atomistic data of software in computational science☆246Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆48Apr 24, 2026Updated last week
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆42Apr 16, 2026Updated 2 weeks ago
- ☆32Nov 10, 2023Updated 2 years ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆386Apr 15, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Deep Potential Evolution Accelerator☆27Apr 7, 2026Updated 3 weeks ago
- ☆14Mar 18, 2025Updated last year
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Apr 9, 2026Updated 3 weeks ago
- A set of tools for analyzing molecular dynamics simulations☆12Mar 25, 2026Updated last month
- Particle-mesh based calculations of long-range interactions in JAX☆27Apr 18, 2026Updated last week
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆75Apr 5, 2026Updated 3 weeks ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 5 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆222Apr 23, 2026Updated last week
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆69Apr 21, 2026Updated last week
- 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.
- XMU Chenglab Wiki☆101Jul 7, 2025Updated 9 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,160Apr 6, 2026Updated 3 weeks ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆68Updated this week
- ☆22May 7, 2025Updated 11 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- MCP tools to connect LLMs and ABACUS jobs☆23Apr 7, 2026Updated 3 weeks ago
- A lightweight ab initio molecular dynamics simulation program☆48Apr 5, 2024Updated 2 years ago
- ☆49Apr 21, 2026Updated last week
- 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.
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆113Feb 13, 2024Updated 2 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Apr 24, 2026Updated last week
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,920Updated this week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆26Jul 26, 2024Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Apr 15, 2026Updated 2 weeks ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆38Updated this week
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated last year