ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
☆159Jun 27, 2024Updated 2 years ago
Alternatives and similar repositories for ASAP
Users that are interested in ASAP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆467Updated this week
- ☆12Sep 9, 2020Updated 6 years ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆365Sep 28, 2026Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 6 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 4 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆474Apr 18, 2026Updated 6 months ago
- The course materials for "Machine Learning in Chemistry 101"☆91Oct 19, 2020Updated 6 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆68Apr 1, 2026Updated 6 months ago
- An interactive structure/property explorer for materials and molecules☆185Oct 22, 2026Updated last week
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- ☆141May 3, 2026Updated 5 months ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆115Feb 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.
- Simmate: a full-stack framework for chemistry research.☆37Oct 22, 2026Updated last week
- A Python library and command line interface for automated free energy calculations☆95Oct 11, 2026Updated 2 weeks ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆404Aug 22, 2026Updated 2 months ago
- Python library written in C++ for calculation of local atomic structural environment☆70Apr 30, 2026Updated 5 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆52Oct 4, 2026Updated 3 weeks ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Computing representations for atomistic machine learning☆83Oct 1, 2026Updated 3 weeks ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- UF3: a python library for generating ultra-fast interatomic potentials☆74Oct 23, 2026Updated last week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Tool for finding atomic environments in crystal structures☆24Mar 6, 2026Updated 7 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆98Oct 7, 2026Updated 3 weeks ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆972Oct 19, 2026Updated last week
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 3 years ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆301Updated this week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆403Sep 17, 2026Updated last month
- ☆17Apr 22, 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.
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- A code to generate atomic structure with symmetry☆394Oct 23, 2026Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆74Mar 15, 2024Updated 2 years ago
- MCMC-based algorithm for sampling surface reconstructions☆46Mar 1, 2026Updated 7 months ago
- pyiron - an integrated development environment (IDE) for computational materials science.☆467Oct 13, 2025Updated last year
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- APEX: Alloy Properties EXplorer using simulations☆48Jul 27, 2026Updated 3 months ago