☆48Sep 16, 2025Updated 11 months ago
Alternatives and similar repositories for CP-MACE
Users that are interested in CP-MACE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆76Oct 8, 2024Updated last year
- ASE interface for fully constant potential with VASP☆45Oct 14, 2024Updated last year
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆17Jan 6, 2026Updated 7 months ago
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆16Apr 16, 2026Updated 4 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆15Updated this week
- ☆33Jul 24, 2026Updated 3 weeks ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆52Jan 21, 2026Updated 6 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 29, 2026Updated last month
- Sum-of-Gaussians Neural Network (SOG-Net) is a lightweight and versatile framework for integrating long-range interactions into machine l…☆35Dec 23, 2025Updated 7 months ago
- ML potentials via transfer learning☆30Jul 28, 2026Updated 3 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆54Updated this week
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated last month
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflo…☆28Aug 4, 2026Updated 2 weeks ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- ☆138May 3, 2026Updated 3 months ago
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 3 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆31Feb 14, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- ☆90Apr 16, 2025Updated last year
- Diffusion models for disordered materials☆21Nov 18, 2025Updated 9 months ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆45Dec 17, 2025Updated 8 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Enhanced sampling in the representation space of atomistic neural networks.☆17Aug 10, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 5 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆17Feb 15, 2026Updated 6 months ago
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 6 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆34Updated this week
- A tool for finding optimized SQS structures tool written in C++☆76Updated this week
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 2 months 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.
- Phonons from ML force fields☆24Mar 22, 2026Updated 4 months ago
- microkinetic model of chemical reaction, 微观动力学模型总结☆17Sep 17, 2025Updated 11 months ago
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated 2 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jun 28, 2026Updated last month
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- ☆15Feb 17, 2025Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆30Aug 6, 2026Updated last week