☆11Sep 16, 2024Updated last year
Alternatives and similar repositories for mace-tutorials-csc
Users that are interested in mace-tutorials-csc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Enhanced sampling in the representation space of atomistic neural networks.☆17Aug 24, 2026Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆30Jul 26, 2024Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated last month
- ☆16Oct 1, 2023Updated 2 years ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆77Aug 21, 2026Updated last week
- 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.
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Oct 30, 2024Updated last year
- ☆112Updated this week
- CUDA implementations of MACE models☆22Aug 19, 2025Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 10 months ago
- Collection of tutorials to use the MACE machine learning force field.☆71Jul 13, 2026Updated last month
- ☆18Feb 26, 2026Updated 6 months ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆13Dec 26, 2022Updated 3 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Apr 20, 2021Updated 5 years 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.
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆30Updated 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 8 months ago
- ☆14Dec 14, 2024Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆158Aug 24, 2026Updated last week
- Julia Library for Interatomic Potentials☆88Apr 14, 2025Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- ☆22May 7, 2025Updated last year
- STable AutoCorrelation Integral Estimator for time-correlated data☆18Updated this week
- Tools for geometric learning☆12Sep 26, 2025Updated 11 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.
- Computing representations for atomistic machine learning☆82Jul 22, 2026Updated last month
- Equivariant machine learning interatomic potentials in JAX.☆111Aug 10, 2026Updated 3 weeks ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- Sparse Gaussian Process Potentials☆28May 8, 2026Updated 3 months ago
- materials science related animations☆13Jan 9, 2025Updated last year
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Lightweight typed JavaScript/TypeScript wrapper around LAMMPS☆15Jul 12, 2026Updated last month
- 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.
- ☆10Jan 8, 2018Updated 8 years ago
- An overview of literature that discusses the use of machine learning for atomistic simulations☆44Apr 11, 2023Updated 3 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
- Run OpenMM with forces provided by any Python program☆42Dec 25, 2024Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆25Aug 31, 2025Updated last year
- ☆14Feb 11, 2025Updated last year
- Compute neighbor lists for atomistic systems☆85Aug 7, 2026Updated 3 weeks ago