MESS: Modern Electronic Structure Simulations
☆20Sep 24, 2024Updated last year
Alternatives and similar repositories for mess
Users that are interested in mess are comparing it to the libraries listed below
Sorting:
- MESS: Modern Electronic Structure Simulations☆43Sep 26, 2025Updated 5 months ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 6 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Aug 27, 2025Updated 6 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆25Jul 26, 2024Updated last year
- Tools for geometric learning☆12Sep 26, 2025Updated 5 months ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆10Oct 8, 2021Updated 4 years ago
- Repository of Quantum Datasets Publicly Available☆59Jun 19, 2025Updated 8 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 4 years ago
- ☆11Nov 10, 2020Updated 5 years ago
- Implementation of various equivariant models in JAX☆12Apr 12, 2024Updated last year
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆28Feb 24, 2025Updated last year
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆112Feb 13, 2024Updated 2 years ago
- ☆12Feb 15, 2026Updated 2 weeks ago
- Quantifying Pairwise Chemical Similarity for Polymers☆15Jan 23, 2024Updated 2 years ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆13Jan 12, 2026Updated last month
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆67Feb 20, 2026Updated last week
- A general parser for VASP☆15Updated this week
- python workflow toolkit☆43Dec 23, 2025Updated 2 months ago
- PySCF with auto-differentiation☆93Feb 21, 2026Updated last week
- Unified machine learning model for predicting polymer properties through human language instructions☆27May 6, 2025Updated 9 months ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆18Nov 16, 2025Updated 3 months ago
- Equivariant machine learning interatomic potentials in JAX.☆87Feb 10, 2026Updated 2 weeks ago
- ☆44Feb 9, 2026Updated 2 weeks ago
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆23Updated this week
- ☆22May 7, 2025Updated 9 months ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆29Nov 11, 2025Updated 3 months ago
- Render LaTeX equations with MathJax offline.☆20Feb 20, 2026Updated last week
- Atomistic machine learning models you can use everywhere for everything☆34Updated this week
- More efficient and faster version of pyscal☆28Jan 27, 2026Updated last month
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆22Feb 5, 2026Updated 3 weeks ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- Library for Green’s function based electronic structure theory calculations☆28Nov 11, 2025Updated 3 months ago
- AI4Chem is a code to test the ability of large language models (ChatGPT) to comprehend Chemistry.☆23Aug 5, 2025Updated 6 months ago
- Collection of tutorials to use the MACE machine learning force field.☆53Jan 22, 2026Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆59Sep 26, 2025Updated 5 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆61Jan 7, 2026Updated last month
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- ☆31Jul 8, 2025Updated 7 months ago
- Pure C implementation of e3nn☆24Mar 17, 2025Updated 11 months ago