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 | Pna21 (33) | 7.264 | 17.673 | 12.045 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.128 | 16.902 | 11.967 | 90.00 | 90.00 | 90.00 | -1036.200 eV | 1.15% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.107 | 15.815 | 11.892 | 90.00 | 90.00 | 90.00 | -153387.438 kJ/mol | 2.32% | Download CIF |
| UMA Best | Pna21 (33) | 7.252 | 17.676 | 12.084 | 90.00 | 90.00 | 90.00 | -1031.820 eV | 0.08% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.081 | 16.901 | 12.022 | 90.00 | 90.00 | 90.00 | -1036.193 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.018 | 17.612 | 11.875 | 90.00 | 90.00 | 90.00 | -154179.490 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.187 | 17.705 | 12.113 | 90.00 | 90.00 | 90.00 | -1031.743 eV | 0.30% | 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.