Chrinide's repositories
Anharmonic-lattice-dynamics
Set of codes to extract force constants from force-displacements data, calculate thermal equilbrium state using SCP theory and thermal transport properties based on BTE
bumps
Data fitting with uncertainty analysis
chemprop
Message Passing Neural Networks for Molecule Property Prediction
critic2
Analysis of quantum chemical interactions in molecules and solids.
dhva
Calculates de Haas-van Alphen frequencies and band masses.
echem
eChem: Jupyter book on theoretical chemistry
fhi_aims_step
A SEAMM plugin for running FHI-aims
G2
📊 The concise and progressive visualization grammar.
gecco-export-translator
Python script capable of parsing GeCCo's export format and translate it to different formats
lfortran
Official main repository for LFortran
lmfit-py
Non-Linear Least Squares Minimization, with flexible Parameter settings, based on scipy.optimize, and with many additional classes and methods for curve fitting.
moplots
Molecular Orbital Plots as Batch Series for ORCA
nwchem
NWChem: Open Source High-Performance Computational Chemistry
open-watcom-v2
Open Watcom V2.0 - Source code repository, Wiki, Latest Binary build, Archived builds including all installers for download.
phonondb
URL links to phonondb data
PLAMS
Python Library for Automating Molecular Simulations
posym
Point symmetry analysis tool for theoretical chemistry objects
PWDFT
PW DFT development for NWChemEx
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
pymolpro
Python utilities for Molpro
pypolymlp
Generator of polynomial machine learning potentials
pyprocar
A Python library for electronic structure pre/post-processing
SALMON2
SALMON 2.0.0 Development Repository
smilesDrawer
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
spectrafit
📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution functions.
xmlschema
XML Schema validator and data conversion library for Python