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) | 9.607 | 9.152 | 10.635 | 90.00 | 90.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.480 | 8.856 | 10.413 | 90.00 | 92.74 | 90.00 | -622.476 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 9.468 | 9.092 | 10.232 | 90.00 | 91.11 | 90.00 | -64725.055 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 9.588 | 9.137 | 10.614 | 90.00 | 90.24 | 90.00 | -620.893 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.437 | 8.726 | 10.500 | 90.00 | 92.32 | 90.00 | -622.327 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.307 | 8.982 | 10.688 | 90.00 | 90.14 | 90.00 | -64724.858 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.446 | 9.054 | 10.823 | 90.00 | 90.00 | 90.00 | -620.861 eV | 0.77% | 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.