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) | 7.645 | 7.839 | 28.240 | 90.00 | 96.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.319 | 7.737 | 27.510 | 90.00 | 95.43 | 90.00 | -1099.015 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 7.262 | 7.706 | 27.965 | 90.00 | 94.39 | 90.00 | -124188.366 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 7.645 | 7.841 | 28.251 | 90.00 | 96.31 | 90.00 | -1092.279 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.230 | 7.738 | 27.782 | 90.00 | 95.85 | 90.00 | -1099.016 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.127 | 7.674 | 28.434 | 90.00 | 95.67 | 90.00 | -124188.354 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.336 | 7.773 | 28.761 | 90.00 | 96.33 | 90.00 | -1092.200 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.