Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor
☆18Jan 21, 2025Updated last year
Alternatives and similar repositories for Parity
Users that are interested in Parity are comparing it to the libraries listed below
Sorting:
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆16Nov 7, 2024Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 8 months ago
- Reproduction of CGCNN for predicting material properties☆23Updated this week
- ☆24Nov 1, 2024Updated last year
- Machine Learned Interatomic Potential Tools☆24Updated this week
- ☆13Dec 14, 2024Updated last year
- The official GitHub repository for the Nature Communications paper "Computational Design of Generalist Cyclopropanases with Stereodiverge…☆13Jan 23, 2026Updated last month
- Grand canonical optimization of grain boundary phases.☆32May 9, 2025Updated 10 months ago
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆25Dec 30, 2025Updated 2 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Feb 6, 2026Updated last month
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- MCMC-based algorithm for sampling surface reconstructions☆39Mar 1, 2026Updated last week
- Generating Deep Potential with Python☆72Feb 27, 2026Updated last week
- JAX implementation of the NequIP neural network interatomic potential☆16Feb 24, 2026Updated last week
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆31Feb 10, 2026Updated 3 weeks ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆31Updated this week
- eXtended Equivairant Graph Neural Network☆14Jul 23, 2025Updated 7 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆25Aug 26, 2022Updated 3 years ago
- Deep Potential Evolution Accelerator☆23Updated this week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- byteff source code☆78Feb 26, 2025Updated last year
- ML potentials via transfer learning☆25Feb 11, 2026Updated 3 weeks ago
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- More efficient and faster version of pyscal☆28Updated this week
- ☆36Feb 22, 2026Updated 2 weeks ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆95Sep 20, 2025Updated 5 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆24Mar 7, 2025Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆54Jan 22, 2026Updated last month
- A flexible and performant framework for training machine learning potentials.☆36Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆23Aug 31, 2025Updated 6 months ago
- GNN property predictor -> molecular generator☆32Aug 14, 2025Updated 6 months ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆33Feb 11, 2026Updated 3 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆55Nov 26, 2025Updated 3 months ago
- ☆122Feb 10, 2026Updated 3 weeks ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆114Oct 24, 2025Updated 4 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago