Semiempirical Extended Tight-Binding Program Package
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Aug 1, 2025 - Fortran
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atomistic-simulations
Here are 12 public repositories matching this topic...
DFTB+ general package for performing fast atomistic simulations
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Aug 25, 2025 - Fortran
CREST - A program for the automated exploration of low-energy molecular chemical space.
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Jul 28, 2025 - Fortran
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
gulp open-source science cheminformatics vasp atomic-design lammps cif physics-simulation materials-science ab-initio quantum-espresso file-conversion atomistic-simulations siesta dislocation polycrystal atomeye ovito crystal-builder
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Aug 27, 2025 - Fortran
Cassandra is a Monte Carlo package to conduct atomistic simulations.
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May 10, 2024 - Fortran
FLAME: a library for atomistic modeling environments
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Feb 21, 2025 - Fortran
Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)
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Aug 14, 2025 - Fortran
A Kinetic Monte Carlo super-Lattice code designed to simulate with atomic resolution the kinetics of processes (e.g., PVD, CVD, laser annealing) involving elements, alloys and compounds characterized by the sp3 bond symmetry.
laser kinetic-monte-carlo materials-science atomistic-simulations silicon semiconductors multiscale-modeling sige-alloys manufacturing-processes silicon-carbide chemical-vapour-deposition physical-vapour-deposition laser-annealing
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Aug 27, 2025 - Fortran
Spring
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Mar 24, 2018 - Fortran
Fully loaded atomistic modeling environment
machine-learning neural-network fortran neural-networks atomistic-simulations atomistic-models minima-hopping
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Apr 30, 2022 - Fortran
Program to determine the minimal RMSD between two atomic configurations
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Sep 9, 2024 - Fortran
Modular package for atomistic simulations based on Python.
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Sep 21, 2017 - Fortran
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