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 | P21212 (18) | 16.970 | 23.112 | 10.382 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 16.526 | 22.654 | 10.231 | 90.00 | 90.00 | 90.00 | -2538.562 eV | 1.01% | Download CIF |
| MACE-OFF | P21212 (18) | 16.613 | 23.027 | 10.180 | 90.00 | 90.00 | 90.00 | -352312.957 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21212 (18) | 16.928 | 23.121 | 10.345 | 90.00 | 90.00 | 90.00 | -2528.733 eV | 0.11% | Download CIF |
| GAFF+MACE | P21212 (18) | 16.651 | 22.535 | 10.143 | 90.00 | 90.00 | 90.00 | -2538.468 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 16.584 | 22.710 | 10.232 | 90.00 | 90.00 | 90.00 | -352313.048 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21212 (18) | 17.020 | 22.827 | 10.322 | 90.00 | 90.00 | 90.00 | -2528.363 eV | 0.35% | 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.