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Empirical potentials

Embedded atom model (Wikipedia)

Bond order potential (Wikipedia)

Constraint algorithm (Wikipedia)


NIST Interatomic Potentials Repository


D Dubbeldam, K S Walton, T J H Vlugt, S Calero, Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials, ATS 2, 1900135 (2019)

H Heinz, T Lin, R K Mishra, F S Emami, Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field, Langmuir 29, 1754 (2013) – zip

A Pedone, Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review, JPCC 113, 20773 (2009)

S W Rick, S J Stuart, Potentials and Algorithms for Incorporating Polarizability in Computer Simulations, Rev Comp Chem 18, 89 (2002)


L D'Amore, D Hahn, D Dotson, J Horton, J Anwar, I Craig, T Fox, A Gobbi, S Lakkaraju, X Lucas, K Meier, D Mobley, A Narayanan, C Schindler, W Swope, P Veld, J Wagner, B Xue, G Tresadern, Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field, J Chem Inf Model 62, 6094 (2022)

J G McDaniel, J R Schmidt, Robust, transferable, and physically motivated force fields for gas adsorption in functionalized zeolitic imidazolate frameworks, JPCC 116, 14031 (2012)

J Nord, K Albe, P Erhart, K Nordlund, Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride, JPC 15, 5649 (2003)

A Rappe, C Casewit, K Colwell, W Goddard, W Skiff, UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations, JACS 114, 10024 (1992) – doi, UFF