20 results found Sort:

tilde-lab
awesome-materials-informatics tilde-lab
88
392
unknown
16
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome ab-initio chemistry materials awesome-list data-science phase-diagram materials-data phase-diagrams crystallography materials-design materials-genome crystal-structure materials-science materials-platform atomistic-simulations materials-discoveries materials-informatics computational-materials computational-materials-engineering
Created 2018-02-15
139 commits to master branch, last one 3 months ago
mtex-toolbox
mtex mtex-toolbox
186
293
gpl-2.0
46
MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:
xrd ebsd mtex matlab pole-figures crystallography orientation-maps texture-analysis
Created 2014-10-09
9,323 commits to develop branch, last one 4 days ago
MaterSim
PyXtal MaterSim
69
279
mit
14
A code to generate atomic structure with symmetry
symmetry 2d-materials nanoparticles crystallography
Created 2018-04-05
2,157 commits to master branch, last one 9 days ago
project-gemmi
gemmi project-gemmi
46
236
mpl-2.0
17
macromolecular crystallography library and utilities
cif mtz ccp4 mmcif pdb-files crystallography protein-structure structural-biology molecular-structures
Created 2017-02-02
4,323 commits to master branch, last one a day ago
cctbx
cctbx_project cctbx
119
232
other
44
Computational Crystallography Toolbox
cctbx phenix cryo-em crystallography
Created 2015-07-22
38,145 commits to master branch, last one 2 days ago
AvtechScientific
ASL AvtechScientific
55
223
agpl-3.0
28
Advanced Simulation Library - hardware accelerated multiphysics simulation platform.
gpgpu crystallography virtual-sensing image-guided-surgery scientific-computing design-space-exploration computer-aided-engineering high-performance-computing computational-fluid-dynamics
Created 2015-05-09
246 commits to master branch, last one 2 years ago
seto77
ReciPro seto77
14
123
other
6
The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates a diffraction pattern and high-resolution TEM image, indexes diffraction spots, plots stereo...
crystallography crystal-structure x-ray-diffraction diffraction-simulations transmission-electron-microscopy
Created 2019-12-20
897 commits to master branch, last one a day ago
hackingmaterials
robocrystallographer hackingmaterials
28
105
other
8
Automatic generation of crystal structure descriptions.
crystallography crystal-structure materials-science
Created 2018-10-11
789 commits to main branch, last one 2 months ago
pyxem
orix pyxem
50
83
gpl-3.0
9
Analysing crystal orientations and symmetry in Python
numpy python texture quaternion orientation crystallography
Created 2018-01-11
2,444 commits to develop branch, last one 6 days ago
xiaohang007
SLICES xiaohang007
40
82
lgpl-2.1
2
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT
smiles crystal deep-learning representation crystallography machine-learning materials-science materials-informatics
Created 2023-04-27
220 commits to main branch, last one 2 days ago
dials
dials dials
52
77
bsd-3-clause
25
Diffraction Integration for Advanced Light Sources
cpp python crystallography
Created 2015-07-22
12,374 commits to main branch, last one a day ago
oekosheri
GB_code oekosheri
36
58
mit
5
A grain boundary generation code
python linear-algebra crystallography grain-boundaries high-throughput-computing
Created 2018-07-12
203 commits to master branch, last one 5 years ago
douweschulte
pdbtbx douweschulte
17
54
mit
3
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
pdb rust atoms mmcif pdb-parser pdbx-files rust-crate scientific crystallography
Created 2020-12-30
502 commits to master branch, last one 26 days ago
wojdyr
debyer wojdyr
18
50
gpl-2.0
9
Debye's scattering equation & other analysis of atomistic models.
saxs crystallography atomistic-models debye-scattering-equation
Created 2013-07-21
118 commits to master branch, last one about a year ago
hungpham2017
mcu hungpham2017
20
47
apache-2.0
8
Modeling and Crystallographic Utilities
dos vasp wavefunction band-structure crystallography
Created 2019-01-29
532 commits to master branch, last one about a year ago
spglib
spgrep spglib
6
46
bsd-3-clause
3
On-the-fly generator of space-group irreducible representations
python group-theory crystallography materials-science representation-theory irreducible-representations
Created 2022-07-03
411 commits to develop branch, last one 19 days ago
andrewrgarcia
powerxrd andrewrgarcia
5
40
mit
7
A Python package build to analyze powder XRD (and XRD) data. The only known open-source Github project with a Rietveld refinement method in development.
xrd pxrd python rietveld hacktoberfest crystallography xray-diffraction rietveld-refinement
Created 2022-05-27
107 commits to main branch, last one 11 months ago
AdvancedPhotonSource
GSAS-II AdvancedPhotonSource
15
38
other
6
Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials
gsas-ii crystallography materials-science powder-diffraction neutron-diffraction structure-determination
Created 2024-03-08
5,262 commits to master branch, last one 7 hours ago
sparks-baird
xtal2png sparks-baird
3
35
mit
3
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
python crystallography image-processing machine-learning materials-science materials-informatics
Created 2022-05-20
771 commits to main branch, last one about a year ago
spglib
moyo spglib
1
27
apache-2.0
3
Library for Crystal Symmetry in Rust
rust python symmetry crystallography materials-science
Created 2023-10-29
240 commits to main branch, last one 22 hours ago