☆16Oct 1, 2023Updated 3 years ago
Alternatives and similar repositories for ACEHAL
Users that are interested in ACEHAL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tools for geometric learning☆12Sep 26, 2025Updated last year
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆79Updated this week
- Tutorial and examples for various types of simulations with i-PI and MLIPs☆15Jul 24, 2025Updated last year
- ☆12Sep 16, 2024Updated 2 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆32Jul 26, 2024Updated 2 years 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.
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated 2 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 4 months ago
- Parameterisation of Equivariant Properties of Particle Systems☆67Dec 17, 2024Updated last year
- Minimum energy path tools for atomistic simulations☆11Jul 21, 2026Updated 3 months ago
- electrostatic model sandbox based on the MACE MLIP architecture☆40Updated this week
- Tools for building equivariant polynomials on reductive Lie groups.☆39Jun 29, 2023Updated 3 years ago
- Polynomials for ML: fast evaluation, batching, differentiation☆15Jun 17, 2026Updated 4 months ago
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- AIRSS works together with VASP.☆16Dec 8, 2022Updated 3 years 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 the Committor with the Committor: an Anatomy of the Transition State Ensemble☆16Jul 12, 2024Updated 2 years ago
- Julia Library for Interatomic Potentials☆88Oct 3, 2026Updated 3 weeks ago
- python workflow toolkit☆42Aug 22, 2026Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- Tools for machine learnt interatomic potentials☆51Updated this week
- ☆14May 10, 2024Updated 2 years ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆27Sep 1, 2026Updated last month
- CUDA implementations of MACE models☆22Aug 19, 2025Updated last year
- ☆11Aug 29, 2022Updated 4 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.
- ☆35Jun 17, 2026Updated 4 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated 2 years ago
- Reading binary files generated by CASTEP in Python☆15Oct 15, 2025Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated 2 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆110Updated this week
- Further development of FINALES☆15Mar 6, 2026Updated 7 months ago
- MACE-Field - Fast and accurate machine learning interatomic potentials under an external electric field for predicting dielectric propert…☆33Sep 21, 2026Updated last month
- A Julian abstract interface for atomistic calculators.☆17Feb 17, 2026Updated 8 months ago
- ☆61Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Permutation Equivariant Lorentz Invariant/Covariant Aggregator Network☆14Updated this week
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆90Jul 14, 2025Updated last year
- NIST Interatomic Potential Repository property calculation tools☆13Sep 23, 2026Updated last month
- A dataset of Curie temperatures automatically extracted from scientific literature with the use of the BERT-PSIE pipeline☆16Aug 18, 2023Updated 3 years ago
- A mathematical look on density-functional theory and DFTK☆35Jul 28, 2021Updated 5 years ago
- Collection of tutorials to use the MACE machine learning force field.☆78Sep 8, 2026Updated last month
- ☆13May 28, 2026Updated 5 months ago