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) | 4.587 | 8.337 | 15.304 | 90.00 | 97.01 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.603 | 8.615 | 15.086 | 90.00 | 97.70 | 90.00 | -407.175 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 4.581 | 7.997 | 15.223 | 90.00 | 96.58 | 90.00 | -48575.458 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 4.591 | 8.343 | 15.332 | 90.00 | 97.00 | 90.00 | -405.438 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 4.600 | 8.650 | 15.138 | 90.00 | 97.21 | 90.00 | -407.166 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.602 | 7.957 | 15.280 | 90.00 | 96.06 | 90.00 | -48575.458 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21 (4) | 4.626 | 8.247 | 15.492 | 90.00 | 96.41 | 90.00 | -405.439 eV | 0.58% | 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.