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 | P-1 (2) | 9.826 | 13.699 | 16.793 | 91.16 | 105.87 | 95.20 | - | - | Download CIF |
| MACE | P-1 (2) | 9.436 | 13.633 | 16.305 | 90.65 | 103.74 | 95.26 | -1396.661 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 9.523 | 13.302 | 16.579 | 91.08 | 104.65 | 94.64 | -145884.837 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 9.745 | 13.674 | 16.760 | 91.16 | 105.71 | 95.21 | -1390.251 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.656 | 13.067 | 16.169 | 83.66 | 74.97 | 88.18 | -1396.745 eV | 5.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.635 | 12.883 | 16.046 | 83.80 | 74.99 | 88.40 | -145884.822 kJ/mol | 6.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.852 | 13.169 | 16.282 | 83.72 | 74.58 | 87.78 | -1390.126 eV | 5.47% | 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.