Topic: "crystal-structure-prediction"
xtalopt/XtalOpt
Official public repository for the XtalOpt crystallographic multi-objective evolutionary algorithm
Language: C++ - Size: 18.4 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 35 - Forks: 22
Minoru938/CSPML
Original implementation of CSPML
Language: Jupyter Notebook - Size: 1.32 MB - Last synced at: about 1 month ago - Pushed at: 6 months ago - Stars: 24 - Forks: 8
adaptive-intelligent-robotics/QD4CSP
Application of MAP-Elites algorithm for crystal structure prediction
Language: Python - Size: 2.8 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 6 - Forks: 0
ExeQuantCode/ARTEMIS
Fortran code for generating and predicting interfaces between two crystals.
Language: Fortran - Size: 2.61 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 5 - Forks: 0
polbeni/PyMCSP
A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study
Language: Python - Size: 229 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 2 - Forks: 0
Bagabaga007/ion_CSP
Crystal Structure Design Software Based on Molecular/Ionic Configuration
Language: Python - Size: 199 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 1 - Forks: 0
tccdem/PNcsp
Crystal structure prediction via similarity in the Mendeleev's Periodic Number representation
Language: Python - Size: 46.9 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 1 - Forks: 0
mwolinska/QD4CSP
MSc research project on application of Quality-Diversity algorithms for crystal structure prediction
Language: Python - Size: 6.05 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
Realitle/HSuconPre
High-temperature superconducting properties of substances inferred from crystal structures
Language: Python - Size: 90.8 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
echanj/EVCCPMRE
EVCCPMRE is a python based wrapper program to perform replica exchange MC for Crystal Structure Prediction using a modified version of the fortran program UPACK. EVCCP stands for "Extended Variables Coupled to Crystal Polymorphs".
Language: Python - Size: 21.5 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
