Force field

MOF-FF

First-principles parameterised force field for MOFs. Demonstration record from the development seed — not production data.

JSON

Conventions

Mixing rule: Lorentz-Berthelot
Cut-off: 12.00 Å
Fits: 1

Parameters are grouped into fits. A fit is one parameterisation against one reference system, so two fits of the same force field can give different numbers for the same atom types — that is the point, and why the fit is part of the address of a parameter.

Fits

Parameter counts per redundant internal coordinate: bnd = bond, ang = angle, dih = dihedral, oop = out-of-plane, cha = charge, vdw = van der Waals.
Fit	Reference system	Created	Parameters	Notes
1	benzene	2026-01-15	ang 2, bnd 3, cha 2, dih 1, oop 1, vdw 1	Demonstration fit. Demonstration record from the development seed — not production data.

Download

Force field and fit index.json

Parameters are fetched per fit and coordinate — the tables above link straight into the API.

Cite this record

MOF++ contributors (2026). MOF-FF [force field]. MOF++ dataset release unreleased. Record: https://mofpp.ramabile.casa/forcefield/MOF-FF

Permanent URI: https://mofpp.ramabile.casa/forcefield/MOF-FF
No dataset DOI has been registered yet — cite the URI and the release version. Why per-record DOIs are not minted.

Licence

CC BY 4.0

Creative Commons Attribution 4.0 International. The licence is recorded on the record itself, not site-wide — deposits may arrive under different terms.

From a script

from mofplus import api
mfp = api()
mfp.connect(user, pw)
mfp.get_FF()["MOF-FF"]

Assigning it to a structure