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18 search results found

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

🔮 Life is short, you need PyTorch.

18.369/8.315 - Mathematical Methods in Nanophotonics course

Tools and scripts I wrote and regularly use

Porousmaterials.jl ⭐ 42

Julia package towards classical molecular modeling of nanoporous materials

Pycrystalfield ⭐ 37

Code to calculate the crystal field Hamiltonian of magnetic ions.

Dans_diffraction ⭐ 33

Reads crystallographic cif files and simulates diffraction

Materials_data_api_scripts ⭐ 20

scripts to load all data from ICSD, Materials Project, and OQMD

Icrystal ⭐ 19

Jupyter kernel for the Crystal language

Environmentfinder ⭐ 18

Tool for finding atomic environments in crystal structures

Bbo Rietveld ⭐ 15

Automated crystal structure analysis based on blackbox optimisation

Cryspnet ⭐ 12

A Basic Symmetry Module (Python)

Crystal_kernel ⭐ 10

Python wrapper kernel for Crystal

Covid19be ⭐ 6

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

Data Preprocessing ⭐ 5

🔮 Example of data preprocessing using Python.

Dos Calculation ⭐ 5

Programs for density-of-states calculation in band theory, especially in photonic crystals.

Comparison Of Multiplet Programs ⭐ 5

Comparison of spectra calculated using different multiplet programs

Crystal Growth Rate Analysis ⭐ 5

Python-based image processing scripts with an interactive GUI for extracting crystal growth rates from in situ microscopy images.

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