MESS: Modern Electronic Structure Simulations
☆21Sep 24, 2024Updated last year
Alternatives and similar repositories for mess
Users that are interested in mess are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated 2 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 10 months ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 11 months ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 5 years ago
- Tools for geometric learning☆12Sep 26, 2025Updated 9 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.
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆113Feb 13, 2024Updated 2 years ago
- ☆11Nov 10, 2020Updated 5 years ago
- ☆13May 28, 2026Updated last month
- PySCF on IPU☆44Mar 12, 2024Updated 2 years ago
- PySCF with auto-differentiation☆106Updated this week
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- Repository of Quantum Datasets Publicly Available☆65Jun 19, 2025Updated last year
- A general parser for VASP☆16Jul 14, 2026Updated last week
- AI4Chem is a code to test the ability of large language models (ChatGPT) to comprehend Chemistry.☆24Aug 5, 2025Updated 11 months 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.
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆20Nov 16, 2025Updated 8 months ago
- Render LaTeX equations with MathJax offline.☆19Jul 3, 2026Updated 2 weeks ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆29Jul 26, 2024Updated last year
- Gold-Standard Chemical Database 138 (GSCDB138)☆39Jul 12, 2026Updated last week
- ☆16Apr 22, 2025Updated last year
- Library for Green’s function based electronic structure theory calculations☆28Apr 16, 2026Updated 3 months ago
- Generic floating-point types in Python☆19Apr 18, 2026Updated 3 months ago
- Pure C implementation of e3nn☆25Mar 17, 2025Updated last year
- python workflow toolkit☆43Dec 23, 2025Updated 6 months 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.
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- Equivariant machine learning interatomic potentials in JAX.☆105Apr 25, 2026Updated 2 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential