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 | Fdd2 (43) | 13.196 | 19.524 | 10.326 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 12.884 | 18.924 | 10.152 | 90.00 | 90.00 | 90.00 | -1669.284 eV | 1.19% | Download CIF |
| MACE-OFF | Fdd2 (43) | 12.899 | 19.689 | 9.828 | 90.00 | 90.00 | 90.00 | -302801.801 kJ/mol | 1.32% | Download CIF |
| UMA Best | Fdd2 (43) | 13.201 | 19.484 | 10.314 | 90.00 | 90.00 | 90.00 | -1663.981 eV | 0.06% | Download CIF |
| GAFF+MACE | Cc (9) | 10.155 | 12.832 | 10.705 | 90.00 | 117.91 | 90.00 | -834.642 eV | 12.75% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.744 | 13.207 | 11.359 | 90.00 | 114.56 | 90.00 | -151399.751 kJ/mol | 13.69% | Download CIF |
| GAFF+UMA | Cc (9) | 10.261 | 13.510 | 11.236 | 90.00 | 116.49 | 90.00 | -830.970 eV | 12.76% | 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.