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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

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.

pymatgen-analysis-diffusion

This add-on to pymatgen provides tools for analyzing diffusion in materials.

robocrystallographer

Automatic generation of crystal structure descriptions.

tc21

The tightly-constrained 2021 XC kernel

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

ultranonlocal_semiconductors

Practical calculations of ultranonlocality in semiconductors and simple metals using standard electronic structure codes

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.