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) | 9.365 | 9.566 | 9.925 | 110.47 | 101.38 | 110.56 | - | - | Download CIF |
| MACE | P-1 (2) | 9.238 | 9.257 | 9.817 | 110.88 | 102.02 | 108.67 | -510.254 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 8.998 | 9.416 | 9.645 | 109.60 | 98.83 | 112.23 | -56589.898 kJ/mol | 1.86% | Download CIF |
| UMA Best | P-1 (2) | 9.370 | 9.573 | 9.932 | 110.43 | 101.35 | 110.61 | -509.436 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.405 | 9.657 | 10.072 | 104.16 | 107.03 | 104.86 | -510.152 eV | 3.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.705 | 9.794 | 10.870 | 115.18 | 99.83 | 103.39 | -56589.696 kJ/mol | 6.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.405 | 9.571 | 9.990 | 110.36 | 101.80 | 111.05 | -509.353 eV | 0.28% | 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.