ehermes

Staff Computational Scientist

@QuantumSi

Pinned Repositories

ased3
Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)
Language:Fortran9 1 35
LJFS
Scripts for fitting LJ parameters to QM energies & forces
Language:Python1 1 00
micki
Object-oriented microkinetic modeling package using ASE
Language:Python5 5 111
sella
A Python software package for saddle point optimization and minimization of atomic systems.
Language:Python59 10 2619

ehermes's Repositories

ehermes/ased3
Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)
Language:Fortran9 1 35
ehermes/micki
Object-oriented microkinetic modeling package using ASE
Language:Python5 5 111
ehermes/LJFS
Scripts for fitting LJ parameters to QM energies & forces
Language:Python1 1 00
ehermes/balsam
High throughput workflows and automation for HPC
Language:Python0 0
ehermes/fivethirtyeight_riddler
Solutions to the weekly fivethirtyeight riddler questions
Language:Jupyter Notebook1 0
ehermes/googletest
Googletest - Google Testing and Mocking Framework
Language:C++0 0
ehermes/libatom
Atomistic manipulation library written in rust
Language:Rust2 01
ehermes/n_queens
N queens solver using Monte Carlo algorithm written in Rust
Language:Rust1 0
ehermes/nwchem
NWChem: Open Source High-Performance Computational Chemistry
Language:Fortran1 0
ehermes/nwchem-wiki
NWChem Documentation
Language:Python0 0
ehermes/pyscf
Python module for quantum chemistry
Language:Python0 0
ehermes/seaborn
Statistical data visualization in Python
ehermes/SysBot.NET
sys-botbase client for remote control automation of Nintendo Switch consoles.
Language:C#0 0
ehermes/utilities
Language:C++0 0
ehermes/VASPsol
Solvation model for the plane wave DFT code VASP http://vaspsol.mse.ufl.edu/
Language:Fortran1 0