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 (4) | 6.930 | 13.493 | 7.247 | 90.00 | 102.08 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 7.082 | 13.463 | 7.290 | 90.00 | 102.24 | 90.00 | -434.383 eV | 0.51% | Download CIF |
| MACE-OFF | P21 (4) | 5.391 | 14.122 | 7.516 | 90.00 | 95.35 | 90.00 | -50458.798 kJ/mol | 5.72% | Download CIF |
| UMA | P21 (4) | 6.599 | 13.185 | 7.084 | 90.00 | 103.12 | 90.00 | -299.669 eV | 1.65% | Download CIF |
| GAFF+MACE | P21 (4) | 5.439 | 13.781 | 8.532 | 90.00 | 94.10 | 90.00 | -435.296 eV | 7.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.808 | 13.665 | 7.115 | 90.00 | 101.77 | 90.00 | -50920.157 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21 (4) | 6.914 | 13.460 | 7.458 | 90.00 | 102.10 | 90.00 | -433.005 eV | 0.56% | 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.