Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
Projects in Awesome Lists by JaGeo
A curated list of projects in awesome lists by JaGeo .
https://github.com/jageo/lobsterpy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
chemical-bonding computational-chemistry computational-materials-science materials-informatics plotting python
Last synced: 14 Nov 2024
https://github.com/jageo/ir
Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP
Last synced: 15 Oct 2024
https://github.com/jageo/tutorialatomate2forcefields
Tutorial to learn basic features of atomate2
Last synced: 15 Oct 2024
https://github.com/jageo/advanced_jobflow_tutorial
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
automation computational-chemistry computational-materials-science workflows
Last synced: 15 Oct 2024
https://github.com/jageo/atomiccontributions
Vizualisation of Atomic Contributions to Phonon Modes
phonon-calculation phonon-modes solids vibrations
Last synced: 15 Oct 2024
https://github.com/jageo/paulingpublication
This repository allows to reproduce the Assessment of the Pauling Rules
Last synced: 15 Oct 2024
https://github.com/jageo/lobsterautomation
This is a package to reproduce the publication on Lobster automation
Last synced: 15 Oct 2024
https://github.com/jageo/moleculartoolbox
Converts anisotropic displacement parameters to different parametrizations and can also handle Phonopy output.
adps phonons phonopy thermal-motion vasp
Last synced: 15 Oct 2024
https://github.com/jageo/phonons_gaps_silicon
Repository to reproduce "Combining phonon accuracy with high transferability in Gaussian approximation potential models"
Last synced: 15 Oct 2024
https://github.com/jageo/chemenvfaq
Scripts to answer frequently asked questions about Chemenv
Last synced: 15 Oct 2024
https://github.com/jageo/gaussian_wave_packet
Repo to simulate time-evolution of a Gaussian wave packet
Last synced: 15 Oct 2024