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) | 5.491 | 41.342 | 8.914 | 90.00 | 96.28 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.416 | 41.062 | 8.738 | 90.00 | 96.25 | 90.00 | -1328.472 eV | 0.67% | Download CIF |
| MACE-OFF | P21 (4) | 5.420 | 40.740 | 8.816 | 90.00 | 95.83 | 90.00 | -165094.019 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21 (4) | 5.492 | 41.352 | 8.917 | 90.00 | 96.28 | 90.00 | -1324.184 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 5.510 | 40.837 | 8.715 | 90.00 | 96.38 | 90.00 | -1328.293 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.472 | 40.823 | 8.731 | 90.00 | 95.77 | 90.00 | -165093.895 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21 (4) | 5.570 | 41.824 | 8.816 | 90.00 | 96.38 | 90.00 | -1323.998 eV | 0.63% | 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.