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) | 21.408 | 8.644 | 25.235 | 90.00 | 93.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.138 | 8.539 | 24.730 | 90.00 | 92.96 | 90.00 | -3095.898 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 21.293 | 8.318 | 24.922 | 90.00 | 92.41 | 90.00 | -366703.298 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 21.419 | 8.625 | 25.206 | 90.00 | 93.36 | 90.00 | -3085.303 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.124 | 8.517 | 24.828 | 90.00 | 93.77 | 90.00 | -3096.079 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.104 | 8.410 | 25.007 | 90.00 | 93.90 | 90.00 | -366702.891 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.378 | 8.601 | 25.284 | 90.00 | 93.73 | 90.00 | -3085.203 eV | 0.14% | 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.