Hashan-Peiris's Stars
inukshuk/anystyle
Fast citation reference parsing
abinit/pseudo_dojo
Python framework for generating and validating pseudo potentials
PatrizioGraziosi/ELECTRA
Electron Transport (ELECTRA), open source code from the "GENESIS" project
williamratcliff/APS-GDS-March-2024-Data-Science-Tutorial
droberson/ssh-honeypot
Fake sshd that logs ip addresses, usernames, and passwords.
SMTG-Bham/sumo
Heavyweight plotting tools for ab initio calculations
trevor-vincent/awesome-high-performance-computing
A curated list of awesome high performance computing resources
WatsonGroupTCD/Occupation-matrix-control-in-VASP
Occupation matrix control modification VASP
texstudio-org/texstudio
TeXstudio is a fully featured LaTeX editor. Our goal is to make writing LaTeX documents as easy and comfortable as possible.
Hashan-Peiris/Trajectory-Analysis
These codes are being used to analyze the AIMD/CMD trajectories stored in the .xyz format.
Hashan-Peiris/Molecule-Shifter-Stretcher
Shifting structures vertically and stretching molecules proportionately.
Significant-Gravitas/AutoGPT
AutoGPT is the vision of accessible AI for everyone, to use and to build on. Our mission is to provide the tools, so that you can focus on what matters.
SMTG-Bham/galore
Gaussian and Lorentzian smearing of simulated spectra
MaterSim/vasprun
quick analysis of vasp calculation
skw32/AlloySymmetryDegeneracy
Workflow to determine the symmetry degeneracy of alloy supercells to allow for the computation of configurational entropy.
openbabel/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
mertyigit/INDEEDopt
An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.
Hashan-Peiris/JAX-ReaxFF
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
cagrikymk/JAX-ReaxFF
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
jkitchin/python-reaxff
python wrappers for generating training files for the ReaxFF code
sdsc-hpc-training-org/hpc-training-2022
Repository for training material for the 2022 SDSC HPC/CI User Training Course
dadaoqiuzhi/RMD_Digging
RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.
Kuan-Louis/ML-ReaxFF
A machine learning procedure for ReaxFF force field development
tsenftle/ReaxFF-GCMC
Distributed as part of the publication "A ReaxFF Molecular Dynamics/Monte Carlo Method for Investigating Lithiation in Si/Polymer Anodes"
fenggo/I-ReaxFF
I-ReaxFF: stand for Intelligent-Reactive Force Field
yubinshuo/ybs-RPOF
Optimization of reaction force field (ReaxFF) parameters by GA, SA, PSO, SOPPI, etc.
winterPack/ReaxFF-Optimization
Training code used to optimize reaxff force field (via LAMMPS)
cdaksha/parametrization_clean
Refactored ReaxFF parametrization project (that uses genetic algorithm + artificial neural network) to moreso comply with clean architecture.
romerogroup/pyprocar
A Python library for electronic structure pre/post-processing
uthpalaherath/NEBgen
A script to prepare POSCAR's for NEB calculations with VTST and DiSPy.