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) | 9.677 | 12.141 | 17.438 | 90.00 | 119.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.784 | 11.992 | 16.403 | 90.00 | 119.30 | 90.00 | -1222.104 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 9.328 | 12.184 | 16.823 | 90.00 | 119.70 | 90.00 | -150607.966 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 9.670 | 12.130 | 17.398 | 90.00 | 119.44 | 90.00 | -1219.231 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.782 | 12.005 | 16.377 | 90.00 | 119.37 | 90.00 | -1222.102 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.220 | 12.252 | 16.951 | 90.00 | 120.15 | 90.00 | -150607.942 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.497 | 12.362 | 17.382 | 90.00 | 120.69 | 90.00 | -1219.117 eV | 0.78% | 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.