Sparse Gaussian Process Potentials
☆28May 8, 2026Updated 4 months ago
Alternatives and similar repositories for AutoForce
Users that are interested in AutoForce are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆78Jun 17, 2026Updated 3 months ago
- Source code and examples for searching structures using RANGE☆15Aug 26, 2026Updated last month
- ☆12Sep 16, 2024Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Jul 20, 2024Updated 2 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73Sep 12, 2026Updated 2 weeks ago
- Simple path integral Monte Carlo☆10Jan 3, 2017Updated 9 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- The TurboGAP code☆21Updated this week
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆22Jul 27, 2026Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- ☆18Feb 26, 2026Updated 7 months 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.
- N-Dimensional MD engine with symmetry group constraints written in C☆49Jul 24, 2024Updated 2 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- ☆14Dec 14, 2024Updated last year
- Reproduction of CGCNN for predicting material properties☆29Sep 11, 2026Updated 2 weeks ago
- Computing representations for atomistic machine learning☆83Jul 22, 2026Updated 2 months ago
- ☆12Updated this week
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆38May 22, 2026Updated 4 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- Monte Carlo codes to simulate polar domains in hybrid perovskite solar cells☆18May 24, 2019Updated 7 years ago
- 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.
- ☆12Nov 19, 2023Updated 2 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- LAttice DYnamic tools☆16Nov 17, 2025Updated 10 months ago
- ☆49Aug 25, 2026Updated last month
- Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble☆17Sep 23, 2023Updated 3 years ago
- Yaff is yet another force-field code☆39Oct 6, 2022Updated 3 years ago
- CUDA implementations of MACE models☆22Aug 19, 2025Updated last year
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years 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.
- Gaussian Approximation Potential Training☆18Jan 22, 2022Updated 4 years ago
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆17Nov 5, 2023Updated 2 years ago
- ☆13Jun 17, 2026Updated 3 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Aug 28, 2026Updated 3 weeks ago
- Some ongoing projects in Zhu's group☆27Mar 31, 2024Updated 2 years ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆293Updated this week
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago