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) | 9.496 | 12.387 | 12.519 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.226 | 12.045 | 12.150 | 90.00 | 90.00 | 90.00 | -989.020 eV | 1.43% | Download CIF |
| MACE-OFF | P212121 (19) | 9.103 | 12.101 | 12.381 | 90.00 | 90.00 | 90.00 | -100075.890 kJ/mol | 1.26% | Download CIF |
| UMA Best | P212121 (19) | 9.489 | 12.380 | 12.511 | 90.00 | 90.00 | 90.00 | -984.521 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.224 | 12.050 | 12.143 | 90.00 | 90.00 | 90.00 | -989.012 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.997 | 12.158 | 12.558 | 90.00 | 90.00 | 90.00 | -100075.848 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.233 | 12.365 | 12.733 | 90.00 | 90.00 | 90.00 | -984.435 eV | 0.77% | 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.