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 | P1 (1) | 6.193 | 12.801 | 15.247 | 81.07 | 89.36 | 88.59 | - | - | Download CIF |
| MACE | P1 (1) | 6.048 | 12.405 | 14.710 | 80.56 | 88.24 | 88.25 | -761.451 eV | 1.68% | Download CIF |
| MACE-OFF | P1 (1) | 5.948 | 12.486 | 14.985 | 80.67 | 89.31 | 87.50 | -78825.042 kJ/mol | 1.50% | Download CIF |
| UMA Best | P1 (1) | 6.164 | 12.756 | 15.189 | 81.03 | 89.43 | 88.53 | -757.969 eV | 0.21% | Download CIF |
| GAFF+MACE | P1 (1) | 6.137 | 12.714 | 14.529 | 100.31 | 90.19 | 90.37 | -761.205 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.107 | 12.776 | 14.572 | 100.23 | 90.56 | 90.12 | -78825.004 kJ/mol | 3.03% | Download CIF |
| GAFF+UMA | P1 (1) | 6.232 | 12.914 | 14.665 | 99.96 | 90.49 | 90.79 | -757.896 eV | 2.95% | 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.