MESS: Modern Electronic Structure Simulations
☆21Sep 24, 2024Updated 2 years ago
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☆44May 9, 2026Updated 5 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated last month
- 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
- CUDA implementations of MACE models☆22Aug 19, 2025Updated last year
- Tools for geometric learning☆12Sep 26, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆114Feb 13, 2024Updated 2 years ago
- ☆11Nov 10, 2020Updated 5 years ago
- ☆13May 28, 2026Updated 4 months ago
- PySCF on IPU☆44Mar 12, 2024Updated 2 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- PySCF with auto-differentiation☆116Sep 21, 2026Updated 2 weeks ago
- Repository of Quantum Datasets Publicly Available☆68Jun 19, 2025Updated last year
- A general parser for VASP☆16Updated this week
- Equivariant machine learning interatomic potentials in JAX.☆113Aug 10, 2026Updated last month
- 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.
- AI4Chem is a code to test the ability of large language models (ChatGPT) to comprehend Chemistry.☆25Aug 5, 2025Updated last year
- Render LaTeX equations with MathJax offline.☆19Jul 3, 2026Updated 3 months ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆22Nov 16, 2025Updated 10 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆31Jul 26, 2024Updated 2 years ago
- ☆17Apr 22, 2025Updated last year
- Gold-Standard Chemical Database 138 (GSCDB138)☆43Sep 6, 2026Updated last month
- Pure C implementation of e3nn☆26Mar 17, 2025Updated last year
- python workflow toolkit☆42Aug 22, 2026Updated last month
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Library for Green’s function based electronic structure theory calculations☆29Apr 16, 2026Updated 5 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆19Feb 15, 2026Updated 7 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆74Nov 2, 2024Updated last year
- Quantifying Pairwise Chemical Similarity for Polymers☆16Jan 23, 2024Updated 2 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆12Oct 8, 2021Updated 5 years ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆31Sep 17, 2026Updated 3 weeks ago
- JAX Scalify: end-to-end scaled arithmetics☆18Oct 30, 2024Updated last year
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 4 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.
- ☆28Sep 29, 2026Updated last week
- Graphium: Scaling molecular GNNs to infinity.☆246May 6, 2025Updated last year
- The codes calculate energy spectrum, Chern number, particle partition entanglement and quantum metric of the band of the twisted bilayer …☆14Oct 27, 2024Updated last year
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 3 months ago
- Implementation of various equivariant models in JAX☆18Apr 12, 2024Updated 2 years ago
- An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation☆99Updated this week
- jax library for E3 Equivariant Neural Networks☆234Apr 1, 2026Updated 6 months ago