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) | 15.188 | 12.606 | 12.136 | 90.00 | 103.86 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 15.526 | 12.348 | 11.818 | 90.00 | 103.57 | 90.00 | -1548.337 eV | 1.17% | Download CIF |
| MACE-OFF | Cc (9) | 14.924 | 12.317 | 11.854 | 90.00 | 104.53 | 90.00 | -166686.497 kJ/mol | 1.12% | Download CIF |
| UMA Best | Cc (9) | 15.191 | 12.608 | 12.138 | 90.00 | 103.87 | 90.00 | -1543.150 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 15.494 | 12.446 | 11.760 | 90.00 | 104.50 | 90.00 | -1548.326 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.897 | 12.538 | 11.708 | 90.00 | 105.44 | 90.00 | -166686.380 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Cc (9) | 15.129 | 12.708 | 11.945 | 90.00 | 105.28 | 90.00 | -1543.042 eV | 0.59% | 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.