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) | 9.254 | 13.150 | 18.101 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.168 | 12.731 | 17.747 | 90.00 | 90.00 | 90.00 | -1396.327 eV | 1.01% | Download CIF |
| MACE-OFF | P212121 (19) | 9.092 | 13.049 | 17.560 | 90.00 | 90.00 | 90.00 | -149518.416 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 9.253 | 13.153 | 18.100 | 90.00 | 90.00 | 90.00 | -1391.054 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.256 | 11.886 | 18.595 | 90.00 | 90.00 | 90.00 | -1395.911 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.281 | 11.883 | 18.080 | 90.00 | 90.00 | 90.00 | -149518.529 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.408 | 12.023 | 18.523 | 90.00 | 90.00 | 90.00 | -1390.910 eV | 2.09% | 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.