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 | P21 (4) | 3.866 | 16.191 | 9.093 | 90.00 | 100.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.851 | 16.175 | 9.003 | 90.00 | 101.10 | 90.00 | -393.717 eV | 0.28% | Download CIF |
| MACE-OFF | P21 (4) | 3.864 | 16.088 | 9.053 | 90.00 | 100.55 | 90.00 | -44669.032 kJ/mol | 0.20% | Download CIF |
| UMA Best | P21 (4) | 3.865 | 16.202 | 9.100 | 90.00 | 100.69 | 90.00 | -391.878 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 3.901 | 15.941 | 8.938 | 90.00 | 100.97 | 90.00 | -393.696 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.018 | 15.642 | 8.840 | 90.00 | 97.18 | 90.00 | -44669.027 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21 (4) | 3.957 | 15.902 | 9.007 | 90.00 | 98.68 | 90.00 | -391.840 eV | 1.03% | 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.