published Published 6 months ago
SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
Python
@alchem0x2a
published Published about 1 year ago
Simple DFT-D3: Library first implementation of the D3 dispersion correction
Fortran Meson Python
@awvwgk
published Published about 1 year ago
ASIMTools: A lightweight framework for scalable and reproducible atomic simulations
Python
@mkphuthi
published Published almost 2 years ago
PyTASER: Simulating transient absorption spectroscopy (TAS) for crystals from first principles
Python
@savya10
published Published almost 2 years ago
easyunfold: A Python package for unfolding electronic band structures
Python
@zhubonan
published Published about 3 years ago
pyCADMium: Chemical Atoms in Diatomic Molecules. A prolate spheroidal Python module for embedding calculations
Python
@VHchavez
published Published almost 4 years ago
SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases
Python
@jstse
published Published about 4 years ago
optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs
Python
@ml-evs
published Published over 4 years ago
J2suscep: Calculation of magnetic exchange coupling and temperature dependence of magnetic susceptibility
Fortran Awk
@Swetanshu
published Published almost 5 years ago
@kokookster
