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) | 6.962 | 13.754 | 22.974 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.612 | 12.630 | 22.583 | 90.00 | 90.00 | 90.00 | -1519.220 eV | 3.20% | Download CIF |
| MACE-OFF | Pbca (61) | 6.745 | 13.420 | 22.689 | 90.00 | 90.00 | 90.00 | -173357.986 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pbca (61) | 6.893 | 13.764 | 22.933 | 90.00 | 90.00 | 90.00 | -1511.792 eV | 0.21% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.295 | 13.207 | 20.809 | 90.00 | 90.00 | 90.00 | -1517.995 eV | 5.42% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.776 | 13.038 | 21.350 | 90.00 | 90.00 | 90.00 | -173357.382 kJ/mol | 3.99% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.068 | 13.209 | 21.144 | 90.00 | 90.00 | 90.00 | -1510.652 eV | 4.64% | 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.