Simmate: a full-stack framework for chemistry research.
☆37Jul 21, 2026Updated this week
Alternatives and similar repositories for simmate
Users that are interested in simmate are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Scripts to calculate elastic properties from a set of strained structures☆21Jul 3, 2024Updated 2 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Agent-based sequential learning software for materials discovery☆63Feb 7, 2024Updated 2 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16May 15, 2026Updated 2 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- 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.
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 5 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- 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 Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago
- A python library for calculating materials properties from the PES☆148Updated this week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years ago
- Derivative structure enumeration library☆88Nov 16, 2024Updated last year
- 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.
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆200Updated this week
- Tools for implementing and consuming OPTIMADE APIs in Python☆91Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆86Jul 13, 2026Updated last week
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 4 months ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 10 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated last week
- A code to generate atomic structure with symmetry☆379Updated this week
- 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.
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆36Dec 8, 2022Updated 3 years ago
- Pymatgen Core☆21Updated this week
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- materials science related animations☆13Jan 9, 2025Updated last year
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Create atomistic structures with ASE, rdkit and packmol☆27Updated this week
- VASP Integrated Supporting Environment☆29May 14, 2026Updated 2 months ago
- BERTOS: transformer for oxidation state prediction☆15May 31, 2026Updated last month
- A tool for finding optimized SQS structures tool written in C++☆74Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆157Jun 27, 2024Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆27Jul 7, 2026Updated 2 weeks ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆272Updated this week
- Create new MOFs by combining generative AI and simulation on HPC☆29May 30, 2026Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 3 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 3 years ago