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PyNEB is a highly extensible nudged elastic band solver with a focus on applications to nuclear fission pathways and exit points.

Python 3 2 Updated Jan 3, 2025
Fortran 28 13 Updated Jan 31, 2024

optking: A molecular geometry optimization program

Python 23 14 Updated Feb 14, 2025

Computational materials design, with less code.

Python 11 1 Updated Feb 13, 2025
GLSL 6 Updated Dec 10, 2024
Perl 18 29 Updated Oct 24, 2018

Quasiclassical direct dynamics program

Python 6 5 Updated Aug 12, 2024

Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics

Jupyter Notebook 1 Updated Jun 24, 2024

Extracts matrices from Gaussian log files and writes them to a text file.

Python 5 4 Updated Sep 3, 2013

Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)

Fortran 12 5 Updated Dec 31, 2024

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

Python 71 38 Updated Jan 31, 2025

The wfoverlap program allows for an efficient and flexible computation of many-electron wave function overlaps

Fortran 3 2 Updated Sep 2, 2022
Python 108 13 Updated Aug 9, 2016

Pairwise interaction segment activity coefficients, reference implementation in Python

Jupyter Notebook 15 1 Updated Apr 27, 2024

thermochemical contributions from ORCA calculations

Python 4 3 Updated Mar 16, 2021

OFFICIAL: AnteChamber PYthon Parser interfacE

Python 216 49 Updated Jan 20, 2025

CrySPY is a crystal structure prediction tool written in Python.

Python 122 40 Updated May 31, 2024

Python library for optimizing molecular structures and determining chemical reaction pathways.

Python 14 3 Updated May 3, 2024

A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

C++ 18 11 Updated Feb 9, 2025

AI-enhanced computational chemistry

Python 77 12 Updated Dec 18, 2024

A collection of Nerual Network Models for chemistry

111 17 Updated Feb 12, 2025

Molecular structure optimizer

Python 115 22 Updated Dec 17, 2022

UnitCellSaturator is a Python tool designed to saturate unit cells for transition from plane-wave to molecular quantum chemistry codes.

Python 1 Updated Jun 3, 2024
Fortran 7 2 Updated Jan 17, 2025
Python 2 Updated Aug 15, 2021

Tutorials on CP2K calculations

Python 48 28 Updated Dec 16, 2021

A Framework for Database Accelerated Quantum Chemistry

Python 10 5 Updated Jul 30, 2024
Python 3 2 Updated Feb 15, 2023

Framework for scanning molecular electronic potential energy hypersurfaces and parametrizing a vibronic coupling model Hamiltonian (VCHAM) from the results.

Python 1 1 Updated Mar 19, 2019
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