Grand canonical optimization of grain boundary phases.
☆33Apr 12, 2026Updated 3 weeks ago
Alternatives and similar repositories for grip
Users that are interested in grip are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Python library and command line interface for automated free energy calculations☆89Updated this week
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 4 months ago
- Machine Learned Interatomic Potential Tools☆25Apr 27, 2026Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated last month
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 3 months ago
- 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.
- More efficient and faster version of pyscal☆29Mar 2, 2026Updated 2 months ago
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated 2 years ago
- ☆19Aug 8, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- ☆127Apr 18, 2026Updated 2 weeks ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 8 months ago
- Library for Crystal Symmetry in Rust☆71Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆145Apr 23, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 2 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆102Jan 28, 2026Updated 3 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- MCMC-based algorithm for sampling surface reconstructions☆41Mar 1, 2026Updated 2 months ago
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆17Updated this week
- A RL framework for Crystal Structure Generation using GRPO☆43Feb 8, 2026Updated 2 months ago
- Materials for the ML schools at IISC 2025☆14Jan 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 fully automated approach to determine the melting temperature of crystalline materials☆21Jul 23, 2024Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 10 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Statistical Mechanics on Lattices☆96Apr 28, 2026Updated last week
- MatClaw: an open materials-science agent that turns natural-language tasks into reproducible simulation workflows.☆41Apr 8, 2026Updated 3 weeks ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Jul 11, 2020Updated 5 years ago
- Tools for machine learnt interatomic potentials☆44Apr 27, 2026Updated last week
- A real-space DFT code☆16Dec 4, 2020Updated 5 years ago
- ☆25Nov 1, 2024Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆30Sep 28, 2020Updated 5 years ago
- A graphical user interface for LobsterPy☆20Nov 8, 2025Updated 5 months ago
- A python library for calculating materials properties from the PES☆140Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆49Updated this week
- ☆17Feb 10, 2025Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆65Apr 26, 2026Updated last week
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆85Jul 14, 2025Updated 9 months ago
- ☆40Feb 22, 2026Updated 2 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆26Apr 19, 2026Updated 2 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Mar 14, 2026Updated last month