Quantum chemistry and solid state physics software package
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Updated
May 27, 2024 - Fortran
Quantum chemistry and solid state physics software package
A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.
DFT-FE: Real-space DFT calculations using Finite Elements
a general library for fatigue and reliability
A physics computational framework for python and ipython
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020
Quanfima (Quantitative Analysis of Fibrous Materials)
The Wren sits on its Roost in the Aviary.
The backend algorithms and framework associated with DREAM3DNX, a data analysis program for materials science data analytics
V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.
Main repository for the CP-PAW code
Python module for scientists working with glass materials
RegEx-based text parser that converts chemical terms and material entities into chemical datastructure.
Builds 2D heterostructures via coincidence lattice theory.
Atomic crystal structures for Julia
A simple and fast python library to handle the data generated from molecular dynamics simulations
An information portal for 3D atomic electron tomography data
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
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