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 | P1 (1) | 6.111 | 6.189 | 9.602 | 90.64 | 92.69 | 108.89 | - | - | Download CIF |
| MACE | P1 (1) | 5.970 | 6.104 | 9.649 | 92.20 | 90.48 | 108.29 | -220.976 eV | 1.10% | Download CIF |
| MACE-OFF | P1 (1) | 5.749 | 6.192 | 9.196 | 88.01 | 81.01 | 75.52 | -32057.844 kJ/mol | 6.11% | Download CIF |
| UMA Best | P1 (1) | 6.117 | 6.190 | 9.612 | 90.66 | 92.62 | 108.89 | -220.041 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 5.873 | 5.974 | 9.806 | 87.15 | 85.82 | 65.13 | -220.663 eV | 6.59% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.836 | 6.063 | 9.705 | 90.20 | 91.24 | 112.52 | -32057.512 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P1 (1) | 5.851 | 6.225 | 10.146 | 82.47 | 85.41 | 63.98 | -219.365 eV | 7.34% | 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.