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) | 7.285 | 13.570 | 30.721 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.472 | 14.508 | 29.699 | 90.00 | 90.00 | 90.00 | -2109.689 eV | 2.13% | Download CIF |
| MACE-OFF | Pbca (61) | 7.462 | 14.323 | 28.534 | 90.00 | 90.00 | 90.00 | -223652.551 kJ/mol | 2.52% | Download CIF |
| UMA | Pbca (61) | 7.317 | 15.691 | 29.511 | 90.00 | 90.00 | 90.00 | -2101.215 eV | 3.33% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.383 | 14.613 | 30.389 | 90.00 | 90.00 | 90.00 | -2109.386 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF Best | Pbca (61) | 7.398 | 14.386 | 30.335 | 90.00 | 90.00 | 90.00 | -223651.893 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.337 | 15.307 | 30.222 | 90.00 | 90.00 | 90.00 | -2100.392 eV | 2.52% | 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.