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) | 6.835 | 9.336 | 25.630 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.849 | 9.133 | 25.120 | 90.00 | 90.00 | 90.00 | -1130.971 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 6.674 | 9.203 | 25.649 | 90.00 | 90.00 | 90.00 | -141015.438 kJ/mol | 0.64% | Download CIF |
| UMA | P212121 (19) | 6.837 | 9.339 | 25.636 | 90.00 | 90.00 | 90.00 | -1127.721 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.733 | 9.128 | 24.633 | 90.00 | 90.00 | 90.00 | -1131.468 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.669 | 9.201 | 25.419 | 90.00 | 90.00 | 90.00 | -141015.397 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.833 | 9.335 | 25.625 | 90.00 | 90.00 | 90.00 | -1127.585 eV | 0.01% | 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.