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Search results for crystal materials science

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13 search results found

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Crystal Graph Neural Networks

Robocrystallographer ⭐ 70

Automatic generation of crystal structure descriptions.

Crystals ⭐ 36

Data structures, algorithms, and parsing for crystallography

SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)

Two-dimensional materials manufacturing system

Materials Coord ⭐ 13

MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms

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

Vasp Tools ⭐ 8

A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.

Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.

A code for calculating MBTR molecule/crystal structure representation. (https://arxiv.org/abs/1704.06439)

Yascheduler ⭐ 5

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

1-13 of 13 search results

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