xyz
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Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.
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Sep 16, 2021 - Python
This repository contains the working files used in the work "Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination"
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Jan 19, 2020 - Python
Python web app that compare, calculate and plot the mathematical differences between 2 sets of atomic coordinates
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Feb 7, 2023 - Python
Project Sophire's official repo forked as a playground
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Oct 21, 2023 - Python
Software made in the course of digital image processing
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Mar 4, 2017 - C++
Round Robin Send Strategy for xyz
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May 8, 2017 - JavaScript
batchwise Kabsch test with Jimmy Charnley's calculate_rmsd (https://github.com/charnley/rmsd) on multiple CPUs
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Mar 28, 2019 - Python
SWIM ping bootstrap function for xyz-core
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May 8, 2017 - JavaScript
based on a structure provided as .xyz file, attempt the generation of a .sdf block
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Aug 29, 2023 - Python
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
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Sep 22, 2021 - Python
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