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) | 30.639 | 7.284 | 18.485 | 90.00 | 124.05 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 30.381 | 7.183 | 18.255 | 90.00 | 124.69 | 90.00 | -2310.965 eV | 0.64% | Download CIF |
| MACE-OFF | C2/c (15) | 29.440 | 7.260 | 18.398 | 90.00 | 124.90 | 90.00 | -270442.803 kJ/mol | 0.86% | Download CIF |
| UMA Best | C2/c (15) | 30.643 | 7.285 | 18.489 | 90.00 | 124.05 | 90.00 | -2302.691 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.949 | 6.913 | 17.978 | 90.00 | 122.68 | 90.00 | -2311.469 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.339 | 7.263 | 18.399 | 90.00 | 124.40 | 90.00 | -270442.763 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.335 | 7.347 | 18.564 | 90.00 | 124.33 | 90.00 | -2302.366 eV | 0.41% | 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.