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chemistry
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computational-physics
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7 search results found
Iodata
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108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Electronvisualized
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53
Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.
Pylj
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16
Teaching Utility for Classical Atomistic Simulation.
Irc
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15
Transfrormation between Cartesian coordinates and redundant internal coordinates
Pymembrane
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8
Advanced Coarse-Grained Membrane Simulation
Hartree Fock
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7
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Ringsstatisticsmatter.jl
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5
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
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