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) | 7.780 | 22.714 | 9.805 | 90.00 | 113.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.428 | 22.295 | 9.779 | 90.00 | 112.45 | 90.00 | -1125.081 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.704 | 22.085 | 9.628 | 90.00 | 113.09 | 90.00 | -134708.137 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 7.782 | 22.721 | 9.807 | 90.00 | 113.08 | 90.00 | -1120.216 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.430 | 22.309 | 9.774 | 90.00 | 112.48 | 90.00 | -1125.078 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.760 | 22.178 | 9.549 | 90.00 | 114.48 | 90.00 | -134708.142 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.792 | 23.445 | 9.646 | 90.00 | 116.18 | 90.00 | -1119.995 eV | 1.12% | 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.