Pinned Repositories
atomate2
Modifications of atomate2 for MP flows
BH76-PySCF-PyFLOSIC
Inputs / data for the BH76 test set using PySCF and PyFLOSIC (to optimize FODs)
custodian
A simple, robust and flexible just-in-time job management framework in Python.
DietGMTKN55
Software and data files related to the "diet" GMTKN55 database. Eventually may expand to other databases.
emmet
Be a master builder of databases of material properties. Avoid the Kragle.
FLOSIC_public_2020_r2SCAN
Modifications to the 2020 public release of the FLO-SIC code to incorporate r2 SCAN
heg_screening_models
General-purpose code to use model kernels from TD-DFT to study quasi-/excitations in the HEG
matminer
Data mining for materials science
monty
This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.
mp-foundation
esoteric-ephemera's Repositories
esoteric-ephemera/atomate2
Modifications of atomate2 for MP flows
esoteric-ephemera/BH76-PySCF-PyFLOSIC
Inputs / data for the BH76 test set using PySCF and PyFLOSIC (to optimize FODs)
esoteric-ephemera/custodian
A simple, robust and flexible just-in-time job management framework in Python.
esoteric-ephemera/DietGMTKN55
Software and data files related to the "diet" GMTKN55 database. Eventually may expand to other databases.
esoteric-ephemera/emmet
Be a master builder of databases of material properties. Avoid the Kragle.
esoteric-ephemera/FLOSIC_public_2020_r2SCAN
Modifications to the 2020 public release of the FLO-SIC code to incorporate r2 SCAN
esoteric-ephemera/heg_screening_models
General-purpose code to use model kernels from TD-DFT to study quasi-/excitations in the HEG
esoteric-ephemera/matminer
Data mining for materials science
esoteric-ephemera/monty
This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.
esoteric-ephemera/mp-foundation
esoteric-ephemera/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
esoteric-ephemera/pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
esoteric-ephemera/robocrystallographer
Automatic generation of crystal structure descriptions.
esoteric-ephemera/tc21
The tightly-constrained 2021 XC kernel
esoteric-ephemera/UEG_LFF
Analytical models of the static density- and spin- local field factors of the uniform electron gas. Fitted to QMC data and constrained to theoretical limits
esoteric-ephemera/ultranonlocal_semiconductors
Practical calculations of ultranonlocality in semiconductors and simple metals using standard electronic structure codes
esoteric-ephemera/water_cluster_density_errors
Geometries and total energies for four sets of neutral, protonated, deprotonated, and charged water clusters. Using a variety of methods, including r2SCAN, r2SCAN@HF.