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) | 7.542 | 27.810 | 8.111 | 90.00 | 97.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.389 | 27.443 | 8.044 | 90.00 | 96.33 | 90.00 | -1183.142 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 7.378 | 27.585 | 8.030 | 90.00 | 98.17 | 90.00 | -139224.410 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 7.544 | 27.821 | 8.114 | 90.00 | 97.28 | 90.00 | -1178.065 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.369 | 27.404 | 8.065 | 90.00 | 98.10 | 90.00 | -1183.222 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.496 | 27.134 | 8.104 | 90.00 | 99.28 | 90.00 | -139224.355 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.669 | 27.471 | 8.179 | 90.00 | 99.45 | 90.00 | -1177.848 eV | 0.83% | 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.