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) | 11.483 | 7.377 | 13.116 | 90.00 | 96.53 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.184 | 7.158 | 12.881 | 90.00 | 97.23 | 90.00 | -731.780 eV | 1.29% | Download CIF |
| MACE-OFF | P21 (4) | 11.139 | 7.211 | 13.107 | 90.00 | 97.44 | 90.00 | -83237.058 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21 (4) | 11.489 | 7.382 | 13.127 | 90.00 | 96.55 | 90.00 | -727.804 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 11.220 | 7.096 | 12.873 | 90.00 | 97.50 | 90.00 | -731.760 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.233 | 7.260 | 13.052 | 90.00 | 98.58 | 90.00 | -83237.019 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21 (4) | 11.522 | 7.433 | 13.100 | 90.00 | 97.85 | 90.00 | -727.693 eV | 0.32% | 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.