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 | Cc (9) | 10.476 | 14.163 | 10.971 | 90.00 | 100.20 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.339 | 13.701 | 11.492 | 90.00 | 100.06 | 90.00 | -1037.762 eV | 1.57% | Download CIF |
| MACE-OFF | Cc (9) | 10.399 | 14.022 | 10.573 | 90.00 | 99.43 | 90.00 | -115865.947 kJ/mol | 0.96% | Download CIF |
| UMA Best | Cc (9) | 10.479 | 14.168 | 10.973 | 90.00 | 100.19 | 90.00 | -1035.729 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 10.473 | 13.559 | 11.501 | 90.00 | 100.68 | 90.00 | -1037.768 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.517 | 13.983 | 10.468 | 90.00 | 100.77 | 90.00 | -115865.942 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Cc (9) | 10.789 | 14.163 | 10.725 | 90.00 | 103.37 | 90.00 | -1035.633 eV | 1.16% | 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.