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Top 4 atomistic-simulations open source projects

FLAME: a library for atomistic modeling environments

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fortran python c Makefile M4 OpenEdge ABL machine-learning neural-networks global-optimization atomistic-simulations interatomic-potentials

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

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python TeX Modula-3 dna hacktoberfest atomistic-simulations md martini carbohydrates coarse-graining polymers macromolecules

Cassandra is a Monte Carlo package to conduct atomistic simulations.

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fortran python c molecular-simulation monte-carlo-simulation atomistic-simulations

NequIP is a code for building E(3)-equivariant interatomic potentials

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python machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials

1-4 of 4 atomistic-simulations projects