Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs
☆55Nov 26, 2025Updated 3 months ago
Alternatives and similar repositories for flashTP
Users that are interested in flashTP are comparing it to the libraries listed below
Sorting:
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 weeks ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆57Feb 23, 2026Updated 3 weeks ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆70Updated this week
- ☆44Updated this week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 5 months ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 4 months ago
- ☆43Dec 29, 2023Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Mar 14, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆233Updated this week
- Reproduction of CGCNN for predicting material properties☆24Mar 10, 2026Updated last week
- Compute neighbor lists for atomistic systems☆74Mar 10, 2026Updated last week
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆35Mar 8, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Feb 23, 2026Updated 3 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 5 months ago
- MACE_Osaka24 models☆26Dec 19, 2024Updated last year
- Tools for machine learnt interatomic potentials☆44Mar 12, 2026Updated last week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- DFT dataset and machine learning models for high entropy alloys☆24Apr 19, 2024Updated last year
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆12Dec 3, 2025Updated 3 months ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆54Jan 22, 2026Updated last month
- Build neural networks for machine learning force fields with JAX☆133Jun 2, 2025Updated 9 months ago
- Fast and accurate spherical harmonics products☆23Dec 16, 2021Updated 4 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆43Oct 17, 2025Updated 5 months ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆34Updated this week
- Deep Potential Evolution Accelerator☆23Updated this week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆32Mar 9, 2026Updated last week
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 4 months ago
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated 11 months ago
- This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework☆40Oct 25, 2023Updated 2 years ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 7 months ago
- Universal interatomic potentials for advanced materials modeling☆174Mar 13, 2026Updated last week
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Dec 27, 2024Updated last year
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆26Mar 6, 2026Updated 2 weeks ago
- 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