Azobenzene-Cis-Trans-Transformation Molecular Simulation using LAMMPS with N.C State's Hyper Computing Cluster
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Feb 17, 2020 - DIGITAL Command Language
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geometry-optimization
Here are 11 public repositories matching this topic...
The implementation of "Joint Texture and Geometry Optimization for RGB-D Reconstruction (CVPR2020)"
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Sep 30, 2020 - C
Transfrormation between Cartesian coordinates and redundant internal coordinates
chemistry
computational-chemistry
computational-physics
coordinates
chem
coordinate-transformation
electronic-structure
phys
internal-coordinates
internal-redundant-coordinates
geometry-optimization
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Jun 2, 2022 - C++
Python web app that compare, calculate and plot the mathematical differences between 2 sets of atomic coordinates
bioinformatics
chemistry
computational-chemistry
xyz
rmsd
kabsch-algorithm
geometry-optimization
rmsd-algorithms
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Feb 7, 2023 - Python
Python library for optimizing molecular structures and determining chemical reaction pathways.
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May 3, 2024 - Python
The introduction and molecules with ORCA software.
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May 25, 2024
This sample app shows off some basic chemical operations that are possible in VIKTOR
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May 29, 2024 - Python
Implementation of the vc-sqnm and sqnm optimization algorithms in C++
python
cpp
fortran
optimization
computational-chemistry
computational-physics
computational-science
numerical-optimization
optimization-algorithms
quasi-newton
geometry-optimization
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Nov 6, 2024 - Fortran
A Python software package for saddle point optimization and minimization of atomic systems.
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Oct 15, 2024 - Python
A package for binary and continuous, single and multi-material, truss and continuum, 2D and 3D topology optimization on unstructured meshes using automatic differentiation in Julia.
automatic-differentiation
mechanical-engineering
unstructured-meshes
topology-optimization
simp
civil-engineering
generative-design
continuum-mechanics
engineering-design
geometry-optimization
buckling
multimaterial
structural-design
stress-constraints
truss-optimization
beso
neural-design-representation
tobs
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Oct 18, 2024 - Julia
Scripts for processing CASTEP output files.
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Oct 30, 2024 - Python
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