seyedmohamadmoosavi Goto Github PK

aps106-winter-2023-kinsella-goodfellow

autocorrelation

cpp code for computing autocorrelation function

cbe30338

Chemical Process Control

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

crystaldataset

datasets of molecular crystals to be used for other benchmarks

deeptime

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

dmol-book

Deep learning for molecules and materials book

dynamics-and-control

Jupyter notebooks for Dynamics and Control

elastic_constants

elate

ELATE: Elastic tensor analysis

energy_grid_scripts

eqeq

Charge equilibration method for crystal structures

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

llm4scientificdiscovery

Call for participation in the impact of LLM for scientific discovery

mds-maps

generating a MDS map from a similarity matrix

ml_molsim

Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)

molsimplify

molSimplify code

phonolammps

LAMMPS interface for phonon calculations using phonopy

phonopy

Phonon code

raspa_utilities

python scripts to submit and postprocess of gas adsorption calculations in RASPA

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

seyedmohamadmoosavi.github.io

:triangular_ruler: Jekyll theme for building a personal site, blog, project documentation, or portfolio.

tools-cp-porousmat

Heat capacity predictor for porous materials

utilities