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) | 6.818 | 10.382 | 9.112 | 90.00 | 98.90 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.802 | 10.315 | 9.104 | 90.00 | 95.51 | 90.00 | -426.178 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 7.071 | 10.037 | 8.883 | 90.00 | 98.45 | 90.00 | -63539.565 kJ/mol | 1.63% | Download CIF |
| UMA | P21/c (14) | 6.893 | 10.434 | 9.227 | 90.00 | 99.23 | 90.00 | -423.560 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.949 | 10.320 | 8.871 | 90.00 | 94.69 | 90.00 | -426.192 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.624 | 10.046 | 9.266 | 90.00 | 97.63 | 90.00 | -63539.525 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.729 | 10.331 | 9.706 | 90.00 | 100.36 | 90.00 | -423.538 eV | 1.52% | 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.