mgt16-LANL
Scientist at Los Alamos National Laboratory interested in computational chemistry and materials (T1)
Los Alamos National LaboratoryLos Alamos NM
Pinned Repositories
FitSNAP
Software for generating SNAP machine-learning interatomic potentials
Architector
The architector python package - for 3D metal complex design. C22085
hippynn
python library for atomistic machine learning
architector-feedstock
A conda-smithy repository for architector.
FitSNAP
Software for generating SNAP machine-learning interatomic potentials
hippynn
python library for atomistic machine learning
pyiron_contrib
User developments on fitsnap
pysqa
Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
tblite
Light-weight tight-binding framework
sella
A Python software package for saddle point optimization and minimization of atomic systems.
mgt16-LANL's Repositories
mgt16-LANL/architector-feedstock
A conda-smithy repository for architector.
mgt16-LANL/FitSNAP
Software for generating SNAP machine-learning interatomic potentials
mgt16-LANL/hippynn
python library for atomistic machine learning
mgt16-LANL/pyiron_contrib
User developments on fitsnap
mgt16-LANL/pysqa
Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.