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 2 months ago
- PySCF on IPU☆44Mar 12, 2024Updated 2 years 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
- CUDA implementations of MACE models☆22Aug 19, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Tools for geometric learning☆12Sep 26, 2025Updated last year
- ☆11Nov 10, 2020Updated 5 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆115Feb 13, 2024Updated 2 years ago
- Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible mole…☆15Apr 2, 2026Updated 6 months ago
- Repository of Quantum Datasets Publicly Available☆70Jun 19, 2025Updated last year
- A Fortran90 program for unfolding phonon dispersions☆13Jun 12, 2020Updated 6 years ago
- Automated chemical reaction networking with long-timescale kinetic simulations in Julia☆11Aug 2, 2025Updated last year
- Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)☆10Aug 23, 2019Updated 7 years ago
- Tutorial and examples for various types of simulations with i-PI and MLIPs☆15Jul 24, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A Typst package for rendering periodic tables of elements☆14Jan 29, 2026Updated 9 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆74Nov 2, 2024Updated last year
- ☆13May 28, 2026Updated 5 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆113Aug 10, 2026Updated 2 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- ☆17Apr 22, 2025Updated last year
- PySCF with auto-differentiation☆117Updated this week
- A general parser for VASP☆16Updated this 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.
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆22Nov 16, 2025Updated 11 months ago
- ☆16Oct 1, 2023Updated 3 years ago
- Render LaTeX equations with MathJax offline.☆19Jul 3, 2026Updated 3 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆32Jul 26, 2024Updated 2 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆43Sep 6, 2026Updated last month
- AI4Chem is a code to test the ability of large language models (ChatGPT) to comprehend Chemistry.☆25Aug 5, 2025Updated last year
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- JAX for Graphcore IPU (experimental)☆21Mar 12, 2024Updated 2 years ago
- python workflow toolkit☆42Aug 22, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆12Sep 21, 2026Updated last month
- Pure C implementation of e3nn☆26Mar 17, 2025Updated last year
- FLOPS: Formalization in the Lean Theorem Prover of the P3109 Standard☆22Jul 28, 2026Updated 3 months ago
- Library for Green’s function based electronic structure theory calculations☆29Apr 16, 2026Updated 6 months ago
- Gated quantum dot device generator creating Gmsh mesh files from GDS layouts.☆11Dec 3, 2024Updated last year
- Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"☆12Apr 9, 2024Updated 2 years ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆20Oct 7, 2026Updated 3 weeks ago