An interactive structure/property explorer for materials and molecules
☆180Jun 28, 2026Updated last week
Alternatives and similar repositories for chemiscope
Users that are interested in chemiscope are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆103Jun 24, 2026Updated last week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆74Jun 29, 2026Updated last week
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 5 months 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.
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆156Jun 27, 2024Updated 2 years ago
- i-PI: a universal force engine☆306Updated this week
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Computing representations for atomistic machine learning☆82Jun 25, 2026Updated last week
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆80Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆359Feb 6, 2026Updated 5 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆469Apr 18, 2026Updated 2 months 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.
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆223Apr 17, 2026Updated 2 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆462Jun 23, 2026Updated last week
- MLP training for molecular systems☆60May 1, 2026Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Materials science with Python at the atomic-scale☆238Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,259Jun 10, 2026Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆69Jun 20, 2026Updated 2 weeks 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.
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆397May 12, 2026Updated last month
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆52Updated this week
- A toolkit for visualizations in materials informatics.☆319Jun 28, 2026Updated last week
- Universal machine-learning models for advanced atomistic simulations☆220Updated this week
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆101Jun 24, 2026Updated last week
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- Compute neighbor lists for atomistic systems☆82Jun 24, 2026Updated last week
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 3 months ago
- Build neural networks for machine learning force fields with JAX☆137Jun 2, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Equivariant machine learning interatomic potentials in JAX.☆105Apr 25, 2026Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆86Jun 22, 2026Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jun 10, 2026Updated 3 weeks ago
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆933Jun 26, 2026Updated last week
- Python toolkit for molecular dynamics analysis☆38Jun 29, 2026Updated last week