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 | P212121 (19) | 5.531 | 8.047 | 21.980 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.329 | 7.571 | 22.365 | 90.00 | 90.00 | 90.00 | -617.807 eV | 1.89% | Download CIF |
| MACE-OFF | P212121 (19) | 5.294 | 8.918 | 20.752 | 90.00 | 90.00 | 90.00 | -112790.723 kJ/mol | 3.45% | Download CIF |
| UMA Best | P212121 (19) | 5.623 | 8.203 | 22.240 | 90.00 | 90.00 | 90.00 | -613.793 eV | 0.80% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.264 | 7.585 | 22.617 | 90.00 | 90.00 | 90.00 | -617.801 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.268 | 8.943 | 20.746 | 90.00 | 90.00 | 90.00 | -112790.722 kJ/mol | 3.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.658 | 8.380 | 22.298 | 90.00 | 90.00 | 90.00 | -613.593 eV | 1.31% | 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.