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) | 11.180 | 49.466 | 8.518 | 90.00 | 128.16 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.639 | 50.164 | 8.611 | 90.00 | 127.45 | 90.00 | -2482.142 eV | 1.29% | Download CIF |
| MACE-OFF | Cc (9) | 11.128 | 49.489 | 8.343 | 90.00 | 128.86 | 90.00 | -266295.084 kJ/mol | 0.49% | Download CIF |
| UMA Best | Cc (9) | 11.182 | 49.481 | 8.519 | 90.00 | 128.16 | 90.00 | -2476.030 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 10.566 | 50.123 | 8.608 | 90.00 | 126.99 | 90.00 | -2482.179 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.937 | 49.690 | 8.155 | 90.00 | 127.31 | 90.00 | -266295.212 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Cc (9) | 11.095 | 49.797 | 8.413 | 90.00 | 127.73 | 90.00 | -2475.791 eV | 0.49% | 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.