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/c (14) | 7.742 | 6.452 | 13.241 | 90.00 | 122.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.580 | 6.258 | 13.179 | 90.00 | 123.23 | 90.00 | -368.540 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 7.706 | 6.320 | 13.275 | 90.00 | 123.78 | 90.00 | -65236.812 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 7.785 | 6.461 | 13.330 | 90.00 | 123.17 | 90.00 | -367.688 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.364 | 6.410 | 13.203 | 90.00 | 123.08 | 90.00 | -368.516 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.457 | 6.454 | 13.311 | 90.00 | 123.19 | 90.00 | -65236.768 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21 (4) | 7.638 | 6.589 | 11.209 | 90.00 | 91.10 | 90.00 | -367.661 eV | 6.09% | 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.