Pinned Repositories
mff
A Python package for building nonparametric force fields from machine learning
pyscf2gfn
Parser code written in Python for using GFn-XTB as a relaxation engine for providing relaxed structures to PySCF directly within the same script
LoDiS
A FORTRAN90 Classical Molecular Dynamics package for simulating nanocluster evolution
Young_instructions
This module has been designed to offer a simple introduction and repository of simple files for submitting jobs using Young.
quip-tutorial-2018-notebooks
AIGen-
Automatic INput GEnerator
Sapphire
Post - Processing Software
mff-tutorial-ZrO2
shmo-app-novnc
shmo-app
kcl-tscm's Repositories
kcl-tscm/Young_instructions
This module has been designed to offer a simple introduction and repository of simple files for submitting jobs using Young.
kcl-tscm/Sapphire
Post - Processing Software
kcl-tscm/cp2k_stm
STM repository
kcl-tscm/md_tra
Md trajectory
kcl-tscm/fullerene_breathing
kcl-tscm/LoDiS
A FORTRAN90 Classical Molecular Dynamics package for simulating nanocluster evolution
kcl-tscm/AIGen-
Automatic INput GEnerator
kcl-tscm/pyscf2gfn
Parser code written in Python for using GFn-XTB as a relaxation engine for providing relaxed structures to PySCF directly within the same script
kcl-tscm/python_tools
Different set of tools created for enhancing capabilitiies of numerical calculations such as compiled versions of blas functions using cython
kcl-tscm/mff
A Python package for building nonparametric force fields from machine learning
kcl-tscm/KMC_ORR
A kMC program to calculate the TOF of PtNi nanoparticles supported on MgO.
kcl-tscm/cu586
kcl-tscm/imeall
Grain Boundary Database
kcl-tscm/mff-tutorial-ZrO2
kcl-tscm/shmo-app-novnc
kcl-tscm/shmo-app
kcl-tscm/quip-tutorial-2018-notebooks