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) | 13.167 | 8.168 | 16.323 | 90.00 | 120.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.634 | 7.915 | 16.266 | 90.00 | 119.89 | 90.00 | -954.160 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 13.751 | 8.042 | 16.933 | 90.00 | 124.20 | 90.00 | -195104.646 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 13.342 | 8.293 | 16.428 | 90.00 | 120.55 | 90.00 | -951.115 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.654 | 8.478 | 15.190 | 90.00 | 120.46 | 90.00 | -953.653 eV | 3.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.860 | 8.179 | 15.820 | 90.00 | 120.20 | 90.00 | -195103.839 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.017 | 8.378 | 15.740 | 90.00 | 120.25 | 90.00 | -950.463 eV | 2.14% | 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.