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) | 8.391 | 14.517 | 27.916 | 90.00 | 106.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.101 | 14.387 | 27.598 | 90.00 | 106.72 | 90.00 | -2246.301 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 8.109 | 14.363 | 27.677 | 90.00 | 106.64 | 90.00 | -265107.263 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 8.236 | 14.513 | 28.043 | 90.00 | 106.39 | 90.00 | -2235.873 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.963 | 14.249 | 27.131 | 90.00 | 103.57 | 90.00 | -2247.063 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.913 | 14.622 | 27.453 | 90.00 | 103.75 | 90.00 | -265106.956 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.197 | 14.517 | 27.724 | 90.00 | 104.51 | 90.00 | -2235.452 eV | 0.64% | 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.