☆15Dec 26, 2018Updated 7 years ago
Alternatives and similar repositories for Atomic-Simulation-Environment
Users that are interested in Atomic-Simulation-Environment are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆51Apr 20, 2026Updated 3 months ago
- Molecular Visualization powered by Plotly☆18Aug 28, 2022Updated 3 years ago
- Differentiable generalized eigensolver in JAX. Extracted from PYSCFAD implementation.☆25Jun 5, 2026Updated last month
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- 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.
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- Implementation of IDOLpro: Guided Multi-objective Generative AI to Enhance Structure-based Drug Design.☆15Jun 4, 2025Updated last year
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years ago
- Hückel model + JAX☆14Oct 13, 2022Updated 3 years ago
- Supplementary scripts for Z1+ users☆19Dec 12, 2025Updated 7 months ago
- 🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction☆30Dec 6, 2025Updated 7 months ago
- Hardware-tailored grouping for Pauli measurements.☆13Nov 28, 2025Updated 7 months ago
- BigSMILES☆11Jun 16, 2024Updated 2 years ago
- Python code for Honey Badger Optimization Algorithm☆11Apr 19, 2022Updated 4 years ago
- 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.
- ☆48Jul 1, 2026Updated 2 weeks ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- Exchange correlation functionals translated from libxc to jax☆53Mar 24, 2025Updated last year
- Hill Shading implementation for Matplotlib☆11May 23, 2015Updated 11 years ago
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆13Oct 18, 2025Updated 9 months ago
- Sample and predict coarse grain 3D RNA structures☆10Feb 12, 2024Updated 2 years ago
- many powerful tools for studying irreducible representations of SU(n), including making animations of hadron flavor-state multiplets☆13Jun 17, 2026Updated last month
- Molecular Library Toolbox☆66Apr 27, 2026Updated 2 months ago
- Skala exchange-correlation functional☆241Updated this week
- 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.
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Jul 7, 2026Updated 2 weeks ago
- JAX interpreter for Vulkan☆17Jun 1, 2021Updated 5 years ago
- programs and scripts for molecular structure analysis☆12Mar 26, 2026Updated 3 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- Method for constructing embeddings of GO terms.☆14Nov 25, 2021Updated 4 years ago
- Port-Hamiltonian Approach to Neural Network Training☆27Dec 11, 2019Updated 6 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- 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.
- tensor Lie transform as polynomial neural network in TensorFlow☆11Nov 19, 2019Updated 6 years ago
- Instructions for Building Software on Various Platforms☆17May 12, 2025Updated last year
- Reinforcement Learning for Improving Chemical Reaction Performance☆14Aug 26, 2025Updated 10 months ago
- ☆14Nov 26, 2022Updated 3 years ago
- ☆16Sep 20, 2024Updated last year
- Python Library for Automating Molecular Simulations☆91Updated this week
- Python code to calculate and display the radial wavefunction and associated probabilities of Hydrogen. This is a two particle system so c…☆11Oct 30, 2018Updated 7 years ago