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) | 7.215 | 12.574 | 13.138 | 70.36 | 86.91 | 85.38 | - | - | Download CIF |
| MACE | P-1 (2) | 7.214 | 12.449 | 12.840 | 70.61 | 87.54 | 85.34 | -787.209 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 7.126 | 12.421 | 12.964 | 70.45 | 86.43 | 85.38 | -75271.112 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 7.217 | 12.582 | 13.145 | 70.36 | 86.91 | 85.38 | -783.939 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.654 | 12.203 | 13.040 | 115.23 | 91.84 | 94.74 | -787.171 eV | 7.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.682 | 11.962 | 13.312 | 115.03 | 91.63 | 95.51 | -75270.913 kJ/mol | 7.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.790 | 12.125 | 13.415 | 114.93 | 91.49 | 95.06 | -783.713 eV | 7.72% | 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.