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/c (14) | 8.197 | 9.319 | 9.643 | 90.00 | 95.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.807 | 9.273 | 9.634 | 90.00 | 94.82 | 90.00 | -473.153 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 8.003 | 9.114 | 9.477 | 90.00 | 95.67 | 90.00 | -53862.129 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 8.223 | 9.349 | 9.669 | 90.00 | 95.04 | 90.00 | -474.436 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.705 | 8.523 | 10.829 | 90.00 | 99.36 | 90.00 | -473.747 eV | 6.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.100 | 9.097 | 8.993 | 90.00 | 95.11 | 90.00 | -53862.187 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.339 | 9.315 | 9.416 | 90.00 | 95.66 | 90.00 | -474.363 eV | 0.75% | 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.