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) | 8.595 | 9.790 | 13.308 | 72.57 | 83.91 | 75.36 | - | - | Download CIF |
| MACE | P-1 (2) | 8.593 | 9.865 | 13.047 | 71.63 | 81.93 | 75.48 | -682.000 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 8.451 | 9.615 | 13.115 | 71.83 | 84.47 | 74.58 | -74693.016 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 8.599 | 9.799 | 13.318 | 72.55 | 83.91 | 75.34 | -680.158 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.684 | 9.848 | 13.051 | 70.43 | 80.75 | 75.13 | -681.993 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.571 | 9.510 | 13.116 | 71.07 | 83.50 | 73.48 | -74692.994 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.752 | 9.681 | 13.310 | 71.40 | 82.90 | 74.28 | -680.147 eV | 0.79% | 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.