#
aimd
Here are 11 public repositories matching this topic...
This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
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Apr 11, 2021 - MATLAB
A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
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Apr 13, 2024 - Python
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Dec 26, 2022 - Go
A lightweight ab initio molecular dynamics simulation program
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Apr 5, 2024 - C
Molecular dynamics package designed for the SIESTA DFT code.
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Aug 17, 2024 - Python
Simulation Package for Ab-initio Real-space Calculations
hpc
portable
density-functional-theory
large-scale
massively-parallel
boundary-conditions
electronic-structure
kohn-sham
aimd
easy-install
finite-difference-method
dft-calculations
structural-optimization
real-space
machine-learned-potential
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Oct 9, 2024 - C
A Python package for enhancing VASP AIMD simulations and analysis
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Oct 10, 2024 - Python
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