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 | P-1 (2) | 5.187 | 6.447 | 20.157 | 89.51 | 87.64 | 76.03 | - | - | Download CIF |
| MACE | P-1 (2) | 5.205 | 6.562 | 20.093 | 89.92 | 86.55 | 77.01 | -398.250 eV | 0.64% | Download CIF |
| MACE-OFF Best | P-1 (2) | 5.191 | 6.487 | 20.148 | 89.28 | 87.41 | 75.88 | -81965.013 kJ/mol | 0.18% | Download CIF |
| UMA | P-1 (2) | 5.244 | 6.525 | 20.359 | 89.55 | 87.78 | 76.05 | -393.906 eV | 0.57% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.234 | 6.595 | 20.172 | 90.00 | 89.98 | 75.24 | -398.154 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.209 | 20.122 | 6.540 | 90.00 | 105.17 | 90.00 | -81964.896 kJ/mol | 49.64% | Download CIF |
| GAFF+UMA | P21 (4) | 5.272 | 20.382 | 6.583 | 90.00 | 104.95 | 90.00 | -393.896 eV | 50.46% | 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.