HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 13.527 | 7.411 | 20.450 | 90.00 | 126.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.201 | 7.127 | 19.673 | 90.00 | 127.05 | 90.00 | -1084.361 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 13.020 | 7.136 | 19.344 | 90.00 | 125.19 | 90.00 | -134568.723 kJ/mol | 2.26% | Download CIF |
| UMA Best | P21/c (14) | 13.530 | 7.412 | 20.454 | 90.00 | 126.49 | 90.00 | -1082.314 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.329 | 6.930 | 19.558 | 90.00 | 125.21 | 90.00 | -1084.224 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.581 | 7.044 | 19.994 | 90.00 | 126.84 | 90.00 | -134568.332 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.594 | 7.233 | 20.317 | 90.00 | 126.20 | 90.00 | -1082.135 eV | 0.62% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.