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Jun 29, 2024 - Jupyter Notebook
atomistic-models
Here are 11 public repositories matching this topic...
An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.
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Feb 1, 2023 - Python
Fully loaded atomistic modeling environment
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Apr 30, 2022 - Fortran
Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations
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Jul 9, 2024 - Python
A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.
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Dec 27, 2022 - Python
Grain-boundary generator with Atomman
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Sep 24, 2022 - Python
A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com and can be deployed in standalone mode.
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Jul 8, 2024 - JavaScript
Debye's scattering equation & other analysis of atomistic models.
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Dec 5, 2023 - C++
python library for atomistic machine learning
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Jul 4, 2024 - Python
Image-processing software for cryo-electron microscopy
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Jun 20, 2024 - C++
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