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) | 13.041 | 11.425 | 12.304 | 90.00 | 93.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.970 | 11.390 | 12.231 | 90.00 | 92.82 | 90.00 | -1282.925 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 12.793 | 11.100 | 12.010 | 90.00 | 93.98 | 90.00 | -131560.212 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 13.045 | 11.428 | 12.306 | 90.00 | 93.43 | 90.00 | -1276.285 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.284 | 11.231 | 12.040 | 90.00 | 90.68 | 90.00 | -1283.004 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.704 | 11.138 | 12.036 | 90.00 | 94.71 | 90.00 | -131560.210 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.768 | 11.599 | 12.345 | 90.00 | 95.32 | 90.00 | -1276.227 eV | 0.83% | 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.