Active Learning for Machine Learning Potentials
☆67Feb 3, 2026Updated 3 months ago
Alternatives and similar repositories for finetuna
Users that are interested in finetuna are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆75May 4, 2023Updated 3 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Jul 16, 2023Updated 2 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12May 14, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A collection of files related to machine learning force fields☆23Oct 25, 2023Updated 2 years ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆262May 21, 2026Updated last week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆33May 4, 2026Updated 3 weeks ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 8 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆100Apr 16, 2026Updated last month
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆24Nov 12, 2024Updated last year
- ☆31Nov 4, 2024Updated last year
- add the influence of external field to REANN model☆27Sep 20, 2024Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆250May 11, 2026Updated 2 weeks 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.
- Code for automated fitting of machine learned interatomic potentials.☆148May 14, 2026Updated 2 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆154Jun 27, 2024Updated last year
- ☆23Dec 10, 2024Updated last year
- 2017-09-26 Linux source copied from Sourceforge. This is **not** the development repository.☆24Dec 28, 2021Updated 4 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Computing representations for atomistic machine learning☆81May 18, 2026Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 8 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- A python library for calculating materials properties from the PES☆142Updated this week
- 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.
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Oct 3, 2022Updated 3 years ago
- scalable molecular simulation☆141Apr 28, 2026Updated last month
- ☆12Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 9 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33May 18, 2026Updated last week
- Workflow for creating and analyzing the Open Catalyst Dataset☆131Feb 5, 2025Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Oct 14, 2021Updated 4 years ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 6 months ago
- Create atomistic structures with ASE, rdkit and packmol☆26May 19, 2026Updated last week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆103Jan 28, 2026Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42May 22, 2026Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆85May 19, 2026Updated last week
- Materials science with Python at the atomic-scale☆235May 20, 2026Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆51May 3, 2026Updated 3 weeks ago
- atomate2 is a library of computational materials science workflows☆311May 18, 2026Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆56Oct 21, 2025Updated 7 months ago