A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physical Tensors prediction.
☆21Jun 14, 2026Updated last month
Alternatives and similar repositories for FSCTEP
Users that are interested in FSCTEP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆18Nov 7, 2024Updated last year
- Reproduction of CGCNN for predicting material properties☆28Updated this week
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated last year
- ☆17Jul 23, 2026Updated 2 weeks ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆348Apr 10, 2026Updated 4 months ago
- 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.
- Tensor Atomic Cluster Expansion☆56Updated this week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- ☆15Feb 17, 2025Updated last year
- Machine Learned Interatomic Potential Tools☆25Updated this week
- Kokkos implementation of the MTP in LAMMPS for GPU acceleration☆17Nov 21, 2025Updated 8 months ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 9 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- byteff source code☆87Feb 26, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆18Feb 26, 2026Updated 5 months ago
- ☆14Dec 14, 2024Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 11 months ago
- ☆25Nov 1, 2024Updated last year
- The official GitHub repository for the Nature Communications paper "Computational Design of Generalist Cyclopropanases with Stereodiverge…☆15Jan 23, 2026Updated 6 months ago
- Molecular Crystal Representation from Transformer☆17Dec 19, 2024Updated last year
- Grand canonical optimization of grain boundary phases.☆33Jul 6, 2026Updated last month
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆121Mar 9, 2026Updated 5 months ago
- Code for Graph Neural Networks for computational materials science☆24Mar 6, 2026Updated 5 months ago
- 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.
- ☆25Aug 19, 2024Updated last year
- A flexible and performant framework for training machine learning potentials.☆37Updated this week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Jul 30, 2026Updated last week
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆27May 22, 2026Updated 2 months ago
- MCMC-based algorithm for sampling surface reconstructions☆44Mar 1, 2026Updated 5 months ago
- ☆17Apr 22, 2025Updated last year
- A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).☆24Apr 14, 2026Updated 3 months ago
- 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.
- ☆24Updated this week
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Code for paper "Accelerating the discovery of materials for integrated/complex device"☆14Dec 20, 2023Updated 2 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 3 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago