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) | 7.249 | 16.445 | 14.157 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.546 | 15.530 | 13.632 | 90.00 | 90.00 | 90.00 | -1096.765 eV | 2.23% | Download CIF |
| MACE-OFF | Pbca (61) | 7.206 | 15.875 | 14.064 | 90.00 | 90.00 | 90.00 | -160315.009 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pbca (61) | 7.213 | 16.161 | 14.129 | 90.00 | 90.00 | 90.00 | -1089.379 eV | 0.41% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.545 | 15.531 | 13.632 | 90.00 | 90.00 | 90.00 | -1096.765 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.255 | 15.565 | 13.987 | 90.00 | 90.00 | 90.00 | -160315.276 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.278 | 15.978 | 14.161 | 90.00 | 90.00 | 90.00 | -1089.330 eV | 0.54% | 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.