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) | 6.203 | 14.368 | 9.472 | 90.00 | 97.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.813 | 14.625 | 8.361 | 90.00 | 90.76 | 90.00 | -525.574 eV | 4.48% | Download CIF |
| MACE-OFF | P21/c (14) | 6.299 | 14.456 | 9.287 | 90.00 | 99.79 | 90.00 | -90388.217 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 6.209 | 14.383 | 9.477 | 90.00 | 97.13 | 90.00 | -523.541 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.990 | 14.605 | 8.224 | 90.00 | 92.51 | 90.00 | -525.587 eV | 5.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.384 | 14.591 | 9.122 | 90.00 | 100.18 | 90.00 | -90388.216 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.334 | 14.458 | 9.365 | 90.00 | 97.44 | 90.00 | -523.538 eV | 0.68% | 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.