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Quantum chemistry and solid state physics software package
Semiempirical Extended Tight-Binding Program Package
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, …
Packmol - Initial configurations for molecular dynamics simulations
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
Algorithms for fast alignment of structures in finite and periodic systems.