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) | 6.189 | 10.614 | 16.160 | 90.00 | 100.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.139 | 10.387 | 15.384 | 90.00 | 101.34 | 90.00 | -686.309 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 5.923 | 10.297 | 15.530 | 90.00 | 99.79 | 90.00 | -76981.712 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21 (4) | 6.152 | 10.557 | 16.099 | 90.00 | 101.01 | 90.00 | -683.171 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 6.088 | 10.757 | 14.922 | 90.00 | 100.43 | 90.00 | -686.318 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.861 | 10.666 | 15.096 | 90.00 | 99.44 | 90.00 | -76981.712 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21 (4) | 6.037 | 11.222 | 15.235 | 90.00 | 101.15 | 90.00 | -683.061 eV | 2.33% | 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.