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10 search results found

Dftk.jl ⭐ 382

Density-functional toolkit

Awesome Materials Informatics ⭐ 310

Curated list of known efforts in materials informatics = modern materials science

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Aiida Vasp ⭐ 42

A plugin to AiiDA for running simulations with VASP

Materials informatics framework for ab initio data repositories

Mpds Ml Labs ⭐ 10

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

Pycrystal ⭐ 9

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Pseudopotentialio.jl ⭐ 6

Support for reading and using pseudopotentials in Julia

Quantum_esperanto ⭐ 5

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

Yascheduler ⭐ 5

Yet another cloud computing scheduler for the high-throughput cloud scientific simulations

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