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) | 9.307 | 16.276 | 14.999 | 90.00 | 120.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.851 | 16.391 | 14.311 | 90.00 | 120.25 | 90.00 | -1291.181 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 9.090 | 15.929 | 14.718 | 90.00 | 120.59 | 90.00 | -143365.194 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 9.247 | 16.192 | 14.936 | 90.00 | 121.06 | 90.00 | -1284.548 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.810 | 16.377 | 14.297 | 90.00 | 119.72 | 90.00 | -1291.175 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.893 | 15.956 | 14.645 | 90.00 | 119.93 | 90.00 | -143365.200 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.085 | 16.074 | 14.783 | 90.00 | 120.15 | 90.00 | -1284.566 eV | 0.92% | 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.