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) | 10.069 | 8.552 | 9.094 | 90.00 | 93.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.593 | 8.496 | 8.816 | 90.00 | 93.67 | 90.00 | -501.530 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 9.797 | 8.350 | 8.811 | 90.00 | 95.24 | 90.00 | -64201.062 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 10.076 | 8.558 | 9.100 | 90.00 | 93.93 | 90.00 | -499.304 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.452 | 8.574 | 8.853 | 90.00 | 93.52 | 90.00 | -501.542 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.861 | 8.401 | 8.654 | 90.00 | 95.66 | 90.00 | -64201.047 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.215 | 8.750 | 8.900 | 90.00 | 93.20 | 90.00 | -499.252 eV | 1.04% | 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.