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) | 5.299 | 8.319 | 15.607 | 78.46 | 81.43 | 71.99 | - | - | Download CIF |
| MACE | P-1 (2) | 5.149 | 8.169 | 15.047 | 77.52 | 82.75 | 73.55 | -430.919 eV | 1.72% | Download CIF |
| MACE-OFF | P-1 (2) | 5.107 | 8.212 | 15.336 | 78.02 | 82.08 | 74.04 | -51589.528 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 5.257 | 8.248 | 15.585 | 78.29 | 81.39 | 72.23 | -429.077 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.108 | 8.189 | 14.909 | 77.91 | 82.73 | 74.56 | -430.920 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.133 | 8.222 | 15.110 | 77.39 | 81.88 | 74.21 | -51589.524 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.203 | 8.234 | 15.338 | 77.66 | 80.72 | 73.93 | -429.011 eV | 1.08% | 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.