Public development project of the LAMMPS MD software package
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Dec 30, 2024 - C++
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lammps
Here are 212 public repositories matching this topic...
A deep learning package for many-body potential energy representation and molecular dynamics
nodejs python c deep-learning cpp tensorflow cuda molecular-dynamics pytorch computational-chemistry lammps materials-science paddle ipi rocm ase jax potential-energy deepmd
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Dec 27, 2024 - C++
pyiron - an integrated development environment (IDE) for computational materials science.
python dft simulation ide molecular-dynamics vasp hdf5 lammps development-environment ab-initio ase pyiron
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Dec 16, 2024 - Jupyter Notebook
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gbeY
ai dft tensorflow scikit-learn pytorch vasp quantum-computing lammps materials-informatics atomistic-simulations md mgi
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Nov 20, 2024 - Python
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
molecular-dynamics open-science coarse-grained-molecular-dynamics lammps amber opls force-fields molecule-builder molecule-editor lammps-script-creator lammps-data lammps-tool
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Dec 11, 2024 - Python
LAMMPS inputs and data files
python polymer simulation atomic inputs scripts molecular-dynamics octave graphene ions lammps molecular water soft-matter all-atoms lammps-input
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Oct 9, 2024
Collective variables library for molecular simulation and analysis programs
simulation molecular-dynamics vmd lammps namd free-energy gromacs enhanced-sampling collective-variables tinkerhp
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Dec 25, 2024 - C++
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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Nov 29, 2024 - Fortran
RadonPy is a Python library to automate physical property calculations for polymer informatics.
data-science polymer simulation modeling molecular-dynamics molecular-dynamics-simulation lammps rdkit materials-science materials-informatics data-driven-design polymer-simulation high-throughput-computing psi4 polymer-informatics
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Dec 26, 2023 - Python
Tool to build force field input files for molecular simulation
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Oct 17, 2024 - Python
Phonon anharmonicity analysis from molecular dynamics
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Nov 7, 2024 - Python
LAMMPS tutorials for both beginners and advanced users
tutorial course polymer simulation molecular-dynamics graphene molecular-dynamics-simulation lammps monte-carlo-simulation beginner carbon charge nanotube pmf electrolyte step-by-step cnt reaxff lammps-tutorials lammps-script
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Dec 9, 2024
Software Suite for Advanced General Ensemble Simulations
lammps gromacs enhanced-sampling qbox collective-variables hoomd-blue scientific-machine-learning miccom
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Feb 24, 2023 - C++
LAMMPS interface for phonon calculations using phonopy
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Aug 29, 2024 - Python
a python package for the interfacial analysis of molecular simulations
python molecular-dynamics openmm scientific-computing data-analysis lammps charmm simulations molecular-simulations namd gromacs interfaces mdanalysis mdtraj willard-chandler interfacial-atoms sasa
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Dec 11, 2024 - Python
A Python library and command line interface for automated free energy calculations
molecular-dynamics lammps free-energy free-energy-calculations interatomic-potentials thermodynamic-calculations
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Dec 10, 2024 - Python
A project (and object) for storing, manipulating, and converting molecular mechanics data.
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Dec 23, 2024 - Python
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
python sqlite molecular-dynamics lammps preprocessing quantum-espresso polynomial-regression cp2k multivariate-regression radial-basis-function kernel-regression postprocessing radial-distribution-function ase parameter-sweep kernel-ridge-regression quasi-harmonic-approximation cpmd radial-pair-correlation-function
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Jul 30, 2024 - Python
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