Ermac is a standalone MPDS platform GUI to be embedded in any website
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Updated
Jun 1, 2024 - JavaScript
Ermac is a standalone MPDS platform GUI to be embedded in any website
Python package to aid materials design and informatics
Electronic transport properties from first-principles calculations
build, analyse and visualise atomistic structures for materials science
UF3: a python library for generating ultra-fast interatomic potentials
A deep learning package for many-body potential energy representation and molecular dynamics
Interfaces for atomistic simulation codes and workflows
Scientific analysis of nanoscale materials imaging data
atomate2 is a library of computational materials science workflows
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
eXSpy Jupyter Notebook demos
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
datalab is a place to store experimental data and the connections between them.
Density-functional toolkit
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Framework for Data-Driven Design & Analysis of Structures & Materials (F3DASM)
Design flexible node-based workflows using AiiDA
Archive of MaRDA Metadata Extractors Schema. See Datatractor Beam, below, for the current repository.
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