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 | C2/c (15) | 19.154 | 14.552 | 19.350 | 90.00 | 95.73 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.464 | 14.737 | 18.514 | 90.00 | 91.32 | 90.00 | -3518.452 eV | 1.94% | Download CIF |
| MACE-OFF | C2/c (15) | 19.103 | 14.328 | 19.227 | 90.00 | 96.11 | 90.00 | -398806.195 kJ/mol | 0.44% | Download CIF |
| UMA Best | C2/c (15) | 19.162 | 14.550 | 19.349 | 90.00 | 95.76 | 90.00 | -3499.527 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.061 | 14.968 | 19.085 | 90.00 | 99.65 | 90.00 | -3516.672 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.136 | 14.663 | 18.850 | 90.00 | 100.32 | 90.00 | -398807.438 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.280 | 15.129 | 19.197 | 90.00 | 99.96 | 90.00 | -3499.254 eV | 1.95% | 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.