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 | Pbca (61) | 11.999 | 12.433 | 15.791 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.076 | 12.509 | 14.942 | 90.00 | 90.00 | 90.00 | -1583.384 eV | 1.10% | Download CIF |
| MACE-OFF | Pbca (61) | 12.112 | 12.298 | 15.208 | 90.00 | 90.00 | 90.00 | -198625.050 kJ/mol | 0.95% | Download CIF |
| UMA Best | Pbca (61) | 12.002 | 12.418 | 15.774 | 90.00 | 90.00 | 90.00 | -1575.730 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.085 | 12.510 | 14.929 | 90.00 | 90.00 | 90.00 | -1583.386 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.441 | 12.188 | 15.857 | 90.00 | 90.00 | 90.00 | -198624.644 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.632 | 12.134 | 16.053 | 90.00 | 90.00 | 90.00 | -1575.325 eV | 1.19% | 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.