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 | P21 (4) | 4.236 | 16.180 | 8.489 | 90.00 | 95.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.185 | 16.091 | 8.540 | 90.00 | 93.86 | 90.00 | -389.478 eV | 0.57% | Download CIF |
| MACE-OFF | P21 (4) | 4.015 | 16.043 | 8.336 | 90.00 | 96.87 | 90.00 | -45636.231 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 4.196 | 16.053 | 8.447 | 90.00 | 96.10 | 90.00 | -388.517 eV | 0.40% | Download CIF |
| GAFF+MACE | P21 (4) | 4.100 | 16.051 | 8.700 | 90.00 | 92.81 | 90.00 | -389.463 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.987 | 16.062 | 8.391 | 90.00 | 97.06 | 90.00 | -45636.221 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 4.152 | 16.081 | 8.566 | 90.00 | 97.02 | 90.00 | -388.480 eV | 0.70% | 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.