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) | 9.521 | 18.476 | 12.609 | 90.00 | 121.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.824 | 19.100 | 13.161 | 90.00 | 124.51 | 90.00 | -1293.111 eV | 2.77% | Download CIF |
| MACE-OFF | P21/c (14) | 9.341 | 18.321 | 12.321 | 90.00 | 121.35 | 90.00 | -145099.929 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 9.524 | 18.485 | 12.612 | 90.00 | 121.72 | 90.00 | -1289.148 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.040 | 19.231 | 12.379 | 90.00 | 121.52 | 90.00 | -1292.705 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.100 | 18.830 | 12.101 | 90.00 | 119.87 | 90.00 | -145099.851 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.268 | 19.008 | 12.334 | 90.00 | 120.15 | 90.00 | -1288.883 eV | 1.43% | 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.