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A simple, robust and flexible just-in-time job management framework in Python.
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
Materials science with Python at the atomic-scale
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
🚀 Show everyone how amazing you are! Stay motivated and display your total contributions and level on your GitHub profile README
Combining Psi4 and Numpy for education and development.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
A Jupyter widget to plot bandstructure and density of states.
Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).
MLMD: a programming-free AI platform to predict and design materials
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.
VASP Convergence Testing (for Energy & Dielectric Constants)
computational physics class taught at UNLV (Phys300)
API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed properties.
A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.