Pinned Repositories
Atomistic-Adversarial-Attacks
Code for performing adversarial attacks on atomistic systems using NN potentials
Dataset
Data for "Phonon transport in defect-laden bilayer Janus PtSTe using neural-network force fields".
nwchem-example-for-PAH-molecular
This is a example to calculate energy and forces and dipole moment of PAH molecular by NWchem base on ase code.
Twist2D
Python code for twisting the 2D materials.
pwtools
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
Clivia117's Repositories
Clivia117/Atomistic-Adversarial-Attacks
Code for performing adversarial attacks on atomistic systems using NN potentials
Clivia117/Dataset
Data for "Phonon transport in defect-laden bilayer Janus PtSTe using neural-network force fields".
Clivia117/nwchem-example-for-PAH-molecular
This is a example to calculate energy and forces and dipole moment of PAH molecular by NWchem base on ase code.
Clivia117/Twist2D
Python code for twisting the 2D materials.