Pinned Repositories
DeltaCodesDFT
Scripts needed to generate the Delta factor for two solid state DFT codes within the PBE formalism
md-tracks
MD-Tracks is a statistical analysis toolkit for molecular dynamics and monte carlo simulations.
micmec
MicMec, the first implementation of the micromechanical model, ever.
molmod
MolMod is a collection of molecular modelling tools for python.
openmm-tutorial-msbs
OpenMM tutorial for the MSBS course
psiflow
scalable molecular simulation
QuickFF
A Python code to quickly derive ab initio parameterized force fields.
tamkin
TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
yaff
Yaff is yet another force-field code
zeobuilder
Zeobuilder is an extensible GUI-toolkit for molecular model construction.
molmod's Repositories
molmod/openmm-tutorial-msbs
OpenMM tutorial for the MSBS course
molmod/psiflow
scalable molecular simulation
molmod/molmod
MolMod is a collection of molecular modelling tools for python.
molmod/QuickFF
A Python code to quickly derive ab initio parameterized force fields.
molmod/yaff
Yaff is yet another force-field code
molmod/tamkin
TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
molmod/zeobuilder
Zeobuilder is an extensible GUI-toolkit for molecular model construction.
molmod/DeltaCodesDFT
Scripts needed to generate the Delta factor for two solid state DFT codes within the PBE formalism
molmod/md-tracks
MD-Tracks is a statistical analysis toolkit for molecular dynamics and monte carlo simulations.
molmod/micmec
MicMec, the first implementation of the micromechanical model, ever.
molmod/Tutorial
IPython tutorial notebooks for master students
molmod/hipart
HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods.
molmod/gpxrdpy
Python wrapper for PXRD pattern calculation based on pyobjcryst
molmod/QuantumCourses
Quantum mechanics related courses taught by the CMM
molmod/copacof
molmod/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
molmod/pyiron-resources
Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.
molmod/pysqa
Simple queue adapter for Python