Stars
LaTeX samples for NSF Research.gov Proposal Submission. For more information about Research.gov Proposal Submission visit https://www.research.gov/research-web/content/aboutpsm Feedback syee@nsf.gov
MACE foundation models (MP, OMAT, mh-1)
FAIR Chemistry's library of machine learning methods for chemistry
A 1D drift-diffusion simulator for semiconductor devices (LEDs, solar cells, diodes, organics, perovskites)
Single Particle Model with Electrolyte and Temperature: An electrochemical battery model
A custom integration for Home Assistant that offers London Unified Prayer Times
Desktop App for viewing and analyzing results generated by PV Hawk
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Composition-Conditioned Crystal GAN pytorch code
py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic equilibrium (or quasi-equilibrium) given defect formation ener…
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
Curated list of known efforts in materials informatics, i.e. in modern materials science
Collection of small examples for running on ALCF resources
An algorithm to match crystal structures atom-to-atom
A library of ultrasoft and PAW pseudopotentials
SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/slabcc
Matplotlib styles for scientific plotting
DFT-FE: Real-space DFT calculations using Finite Elements
Python Package for Band Unfolding of Plane-wave Based First-Principles Calculations
Implementation for computing nonradiative recombination rates in semiconductors
A Python library to calculate elastic properties of materials.
NequIP is a code for building E(3)-equivariant interatomic potentials