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) | 13.223 | 11.088 | 8.632 | 90.00 | 107.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.971 | 10.884 | 8.616 | 90.00 | 109.32 | 90.00 | -826.975 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 13.174 | 10.820 | 8.288 | 90.00 | 105.45 | 90.00 | -95395.150 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 13.224 | 11.103 | 8.634 | 90.00 | 107.67 | 90.00 | -822.147 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.841 | 10.809 | 8.789 | 90.00 | 108.91 | 90.00 | -826.998 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.254 | 10.698 | 8.409 | 90.00 | 107.10 | 90.00 | -95395.159 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.371 | 10.801 | 8.683 | 90.00 | 107.09 | 90.00 | -822.121 eV | 0.78% | 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.