Pinned Repositories
xtb
Semiempirical Extended Tight-Binding Program Package
aenet
Atomic interaction potentials based on artificial neural networks
examples
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
PROPhet
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
mirekrub's Repositories
mirekrub/aenet
Atomic interaction potentials based on artificial neural networks
mirekrub/examples
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
mirekrub/PROPhet
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches