Force fields
MOF-FF parameters, the reference systems they were fitted against, and the fragments that decide which parameters apply to which atoms. This data has been served through the API for years; this is its first page.
Force fields
| Name | Mixing rule | Cut-off / Å | Notes |
|---|---|---|---|
| MOF-FF | Lorentz-Berthelot | 12.0 | First-principles parameterised force field for MOFs. Demonstration record from the development seed — not production data. |
Reference systems
Each fit is derived from reference calculations on small model systems. A parameter you download can be traced back to the reference it came from.
| Name | Priority | Notes |
|---|---|---|
| benzene | 10 | Reference system. Demonstration record from the development seed — not production data. |
Fragments
Assignment works by matching fragments against your structure, highest priority first. A fragment carries the atom types its parameters are keyed on.
| Name | Priority | Atom types |
|---|---|---|
| ph | 6 | c3_c2h1 |
| zn4o | 5 | zn4_o4 |
| co2 | 3 | c3_c2o1, o2_c1 |
Assigning a force field to your own structure
You do that from a script rather than from this page — see Assign a force field to a structure. The endpoints behind it are documented in the API reference.