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/c (14) | 9.591 | 32.117 | 10.557 | 90.00 | 91.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.516 | 32.591 | 10.351 | 90.00 | 91.89 | 90.00 | -2153.598 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 9.432 | 31.469 | 10.318 | 90.00 | 92.31 | 90.00 | -228555.462 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 9.459 | 32.202 | 10.549 | 90.00 | 91.45 | 90.00 | -2146.433 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.574 | 32.623 | 10.240 | 90.00 | 92.02 | 90.00 | -2153.716 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.438 | 31.414 | 10.210 | 90.00 | 90.54 | 90.00 | -228555.414 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.581 | 32.051 | 10.435 | 90.00 | 90.04 | 90.00 | -2146.275 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.