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) | 11.367 | 10.648 | 15.209 | 90.00 | 98.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.405 | 10.104 | 16.383 | 90.00 | 101.91 | 90.00 | -1115.671 eV | 3.94% | Download CIF |
| MACE-OFF | P21/c (14) | 11.766 | 10.141 | 14.594 | 90.00 | 95.76 | 90.00 | -184601.293 kJ/mol | 2.34% | Download CIF |
| UMA Best | P21/c (14) | 11.538 | 10.803 | 15.378 | 90.00 | 99.00 | 90.00 | -1108.088 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.119 | 10.526 | 17.391 | 90.00 | 109.12 | 90.00 | -1113.596 eV | 4.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.969 | 10.172 | 16.149 | 90.00 | 110.15 | 90.00 | -184599.338 kJ/mol | 3.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.403 | 10.211 | 16.805 | 90.00 | 111.16 | 90.00 | -1105.716 eV | 5.09% | 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.