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) | 13.932 | 11.303 | 10.796 | 90.00 | 112.95 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.851 | 11.449 | 10.478 | 90.00 | 111.00 | 90.00 | -1100.663 eV | 0.98% | Download CIF |
| MACE-OFF | Cc (9) | 13.685 | 11.160 | 10.612 | 90.00 | 113.03 | 90.00 | -114643.023 kJ/mol | 0.80% | Download CIF |
| UMA Best | Cc (9) | 13.963 | 11.317 | 10.800 | 90.00 | 112.87 | 90.00 | -1095.134 eV | 0.07% | Download CIF |
| GAFF+MACE | Cc (9) | 14.091 | 11.386 | 10.293 | 90.00 | 111.46 | 90.00 | -1100.631 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.033 | 11.138 | 10.335 | 90.00 | 112.57 | 90.00 | -114642.868 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Cc (9) | 14.397 | 11.247 | 10.544 | 90.00 | 112.80 | 90.00 | -1095.097 eV | 1.04% | 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.