A suite of computational materials science tools.
☆145Jun 29, 2026Updated last month
Alternatives and similar repositories for qmpy
Users that are interested in qmpy 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 toolkit for querying data in OQMD.☆23Jan 2, 2022Updated 4 years ago
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Aug 25, 2021Updated 4 years ago
- A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code☆124Jun 7, 2021Updated 5 years ago
- Materials Interface: methods in computational materials science☆28Mar 28, 2017Updated 9 years ago
- A knowledge graph for Materials Science.☆77Nov 4, 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.
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆263Jul 18, 2024Updated 2 years ago
- ⚗️ 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
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- End-to-end code for predicting Curie temp. and other magnetic properties of 2D materials.☆14Aug 31, 2022Updated 3 years ago
- NIST Interatomic Potential Repository property calculation tools☆23Aug 5, 2025Updated 11 months ago
- Make periodic table map plots and pettifor-style trend plots.☆28Apr 9, 2018Updated 8 years ago
- Python Materials Discovery Framework☆76Feb 2, 2024Updated 2 years ago
- Automatic generation of crystal structure descriptions.☆140Jun 15, 2026Updated last month
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Public repo for Materials API documentation☆145Aug 20, 2022Updated 3 years ago
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,929Updated this week
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- Python API wrapping the AFLUX API language for AFLOW library.☆30May 6, 2021Updated 5 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆186Jan 7, 2026Updated 6 months ago
- merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project☆25Jul 6, 2019Updated 7 years ago
- Data mining for materials science☆608Updated this week
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- CrySPY is a crystal structure prediction tool written in Python.☆153Jul 20, 2026Updated last 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.
- Software to study polarization and topological properties of crystalline solids☆31Nov 15, 2024Updated last year
- ☆13Mar 11, 2026Updated 4 months ago
- An automatic engine for predicting materials properties.☆172Nov 12, 2023Updated 2 years ago
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆104Jan 13, 2026Updated 6 months ago
- Materials informatics framework for ab initio data repositories☆18Aug 16, 2022Updated 3 years ago
- Electronic transport properties from first-principles calculations☆164Jul 13, 2026Updated 2 weeks ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 4 years ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- ☆19Jan 27, 2020Updated 6 years ago
- 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.
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆523Mar 24, 2026Updated 4 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jul 16, 2026Updated last week
- Crystal graph convolutional neural networks for predicting material properties.☆885Sep 6, 2021Updated 4 years ago
- A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation☆23Nov 15, 2015Updated 10 years ago
- Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.☆25Sep 9, 2022Updated 3 years ago
- Specification of a common REST API for access to materials databases☆108Jul 3, 2026Updated 3 weeks ago