☆35Jun 17, 2026Updated 2 weeks ago
Alternatives and similar repositories for aseMolec
Users that are interested in aseMolec are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆42May 8, 2026Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆62Jan 22, 2026Updated 5 months ago
- python workflow toolkit☆43Dec 23, 2025Updated 6 months ago
- ☆12May 10, 2024Updated 2 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆12May 28, 2026Updated last month
- Collection of Tutorials on Machine Learning Interatomic Potentials☆29Jul 26, 2024Updated last year
- CUDA implementations of MACE models☆24Aug 19, 2025Updated 10 months ago
- Tools for geometric learning☆12Sep 26, 2025Updated 9 months ago
- ☆11Sep 16, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jun 20, 2026Updated 2 weeks ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- Metadynamics code on the G-space.☆16Jan 14, 2026Updated 5 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 5 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Tools for building equivariant polynomials on reductive Lie groups.☆37Jun 29, 2023Updated 3 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- Computational chemistry benchmark data sets for non-covalent interactions☆29Jan 13, 2025Updated last year
- Higher order equivariant graph neural networks for 3D point clouds☆47Jun 27, 2023Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- MACE-OFF23 models☆73Jan 29, 2025Updated last year
- ☆19Mar 14, 2023Updated 3 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- ☆16Oct 1, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆135May 3, 2026Updated 2 months ago
- scalable molecular simulation☆142Apr 28, 2026Updated 2 months ago
- Equivariant machine learning interatomic potentials in JAX.☆105Apr 25, 2026Updated 2 months ago
- ☆53Jun 16, 2026Updated 2 weeks ago
- A collection of QM data for training potential functions☆198Feb 25, 2026Updated 4 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,259Jun 10, 2026Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆82Jun 24, 2026Updated last 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.
- jax library for E3 Equivariant Neural Networks☆230Apr 1, 2026Updated 3 months ago
- ☆24Dec 11, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆20Dec 4, 2025Updated 7 months ago
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated last month
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆74Nov 2, 2024Updated last year