Tutorials for using the pymatgen library
☆82Sep 29, 2026Updated last week
Alternatives and similar repositories for pymatgen_tutorials
Users that are interested in pymatgen_tutorials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- atomate2 is a library of computational materials science workflows☆354Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 3 months ago
- Automatic generation of crystal structure descriptions.☆142Jun 15, 2026Updated 3 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Sep 24, 2026Updated 2 weeks ago
- 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 program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 5 months ago
- Development of DFT-trained machine-learning interatomic potentials for lithium niobate, with applications to large-scale MD simulations i…☆15Jul 23, 2026Updated 2 months ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 5 months ago
- Archived. Course continues as AI for Materials: https://github.com/orgs/AIforMaterials☆169Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆131Jul 17, 2026Updated 2 months ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated 2 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Oct 5, 2026Updated last week
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- ☆27Jul 30, 2025Updated 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.
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Sep 28, 2026Updated 2 weeks 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
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Oct 5, 2026Updated last week
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated 2 years ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆54Aug 12, 2026Updated 2 months ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 9 years 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.
- ☆95Apr 16, 2025Updated last year
- A toolkit for visualizations in materials informatics.☆336Oct 3, 2026Updated last week
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆16Nov 15, 2023Updated 2 years ago
- Code with CliqueFlowmer model for Optimal Computational Materials Discovery☆17Sep 6, 2026Updated last month
- ☆14Nov 16, 2022Updated 3 years ago
- The materials for the Fall ML in Materials course at the UTK MSE☆90Dec 11, 2023Updated 2 years ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 10 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 7 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Code for automated fitting of machine learned interatomic potentials.☆162Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated 11 months ago
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆32Aug 28, 2026Updated last month
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated last year
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆97Jul 10, 2025Updated last year
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 9 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 10 months ago