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) | 10.510 | 32.484 | 12.199 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.417 | 31.658 | 11.505 | 90.00 | 90.00 | 90.00 | -2751.726 eV | 1.52% | Download CIF |
| MACE-OFF | Pbca (61) | 10.306 | 32.115 | 12.050 | 90.00 | 90.00 | 90.00 | -288066.032 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pbca (61) | 10.511 | 32.487 | 12.200 | 90.00 | 90.00 | 90.00 | -2735.094 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.369 | 31.914 | 11.462 | 90.00 | 90.00 | 90.00 | -2751.734 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.127 | 32.663 | 11.898 | 90.00 | 90.00 | 90.00 | -288065.933 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.499 | 32.375 | 12.024 | 90.00 | 90.00 | 90.00 | -2734.595 eV | 0.31% | 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.