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Python package built to ease deep learning on graph, on top of existing DL frameworks.
A PyTorch implementation of the Transformer model in "Attention is All You Need".
High-Performance Symbolic Regression in Python and Julia
Pytorch implementation of the Graph Attention Network model by Veličković et. al (2017, https://arxiv.org/abs/1710.10903)
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
atomate is a powerful software for computational materials science and contains pre-built workflows.
An evaluation framework for machine learning models simulating high-throughput materials discovery.
An automatic engine for predicting materials properties.
"GraphEdit: Large Language Models for Graph Structure Learning"
Automatic generation of crystal structure descriptions.
A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.
Calculation and visualization tools for theoretical solar cell efficiencies based on the Shockley Queisser limit with options to change temperature, light intensity, and radiative efficiency
plug-n-play black box optimizer for high-throughput computing
Optical Modeling (Transfer Matrix): Modeling the light propogation, light absorption, transmission, and reflection in a multi-layer thin-film stack and current in solar cells.
A widget to visualize and edit atomic structures in Jupyter Notebook
A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization
Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.
A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.
A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers
Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics
Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.
Collective atomic modulation analysis with irreducible space-group representation
A Python library for reading and writing Wannier90 files
Useful tools integrated for VASP/Wannier90 interface
Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites
Scalable workflow to generate VASP input cases with randomized atomic structures for solid solution binary and ternary alloys that span the entire compositional range
Set of scripts to facilitate easy calculations of threshold displacement energies for materials in VASP/LAMMPS using ab initio/classical molecular dynamics.