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Projects in Awesome Lists tagged with atomistic-simulations
A curated list of projects in awesome lists tagged with atomistic-simulations .
https://github.com/mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch
Last synced: 02 Aug 2024
https://github.com/dftbplus/dftbplus
DFTB+ general package for performing fast atomistic simulations
atomistic-simulations density-functional-theory dftb quantum-mechanics tight-binding
Last synced: 04 Aug 2024
https://github.com/usnistgov/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
ai atomistic-simulations dft lammps materials-informatics md mgi pytorch quantum-computing scikit-learn tensorflow vasp
Last synced: 29 Sep 2024
https://github.com/CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
atomistic-simulations charge-distribution charge-transport computational-materials-science force-fields graph-neural-networks machine-learning
Last synced: 02 Aug 2024
https://github.com/pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
ab-initio atomeye atomic-design atomistic-simulations cheminformatics cif crystal-builder dislocation file-conversion gulp lammps materials-science open-source ovito physics-simulation polycrystal quantum-espresso science siesta vasp
Last synced: 28 Sep 2024
https://github.com/lumol-org/lumol
Universal extensible molecular simulation engine
atomistic-simulations computational-chemistry molecular-dynamics molecular-simulation monte-carlo
Last synced: 03 Aug 2024
https://github.com/marrink-lab/polyply_1.0
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
atomistic-simulations carbohydrates coarse-graining dna hacktoberfest macromolecules martini md polymers
Last synced: 29 Sep 2024
https://github.com/deepmodeling/dpti
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
atomistic-simulations free-energy molecular-dynamics thermodynamic-integration workflow
Last synced: 31 Jul 2024
https://github.com/ltalirz/atomistic-software
Tracking citations of atomistic simulation engines
atomistic-simulation-engine atomistic-simulations density-functional-theory electronic-structure force-fields molecular-dynamics quantum-chemistry quantum-monte-carlo tight-binding
Last synced: 03 Oct 2024
https://github.com/ltalirz/asetk
Toolkit using the Atomistic Simulation Environment (ASE)
atomistic-simulations cp2k cube
Last synced: 03 Oct 2024