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 | C2/c (15) | 12.191 | 9.398 | 21.624 | 90.00 | 103.42 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.502 | 9.941 | 21.295 | 90.00 | 103.48 | 90.00 | -1643.659 eV | 2.16% | Download CIF |
| MACE-OFF | C2/c (15) | 12.035 | 9.583 | 20.519 | 90.00 | 103.24 | 90.00 | -206081.804 kJ/mol | 1.41% | Download CIF |
| UMA Best | C2/c (15) | 12.193 | 9.399 | 21.633 | 90.00 | 103.41 | 90.00 | -1642.086 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.501 | 9.946 | 21.288 | 90.00 | 103.49 | 90.00 | -1643.659 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.083 | 9.431 | 20.351 | 90.00 | 103.50 | 90.00 | -206081.882 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.145 | 9.325 | 21.507 | 90.00 | 103.56 | 90.00 | -1642.020 eV | 0.30% | 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.