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) | 10.264 | 10.281 | 10.498 | 61.09 | 61.85 | 65.66 | - | - | Download CIF |
| MACE | P-1 (2) | 10.049 | 10.066 | 10.282 | 61.71 | 61.06 | 65.48 | -547.366 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 10.025 | 10.109 | 10.213 | 119.14 | 93.12 | 115.71 | -55311.095 kJ/mol | 14.02% | Download CIF |
| UMA Best | P-1 (2) | 10.155 | 10.210 | 10.456 | 60.80 | 61.57 | 65.47 | -544.650 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.005 | 10.185 | 10.280 | 60.47 | 61.43 | 64.16 | -547.355 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.004 | 10.167 | 10.236 | 61.34 | 60.86 | 89.94 | -55311.091 kJ/mol | 3.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.177 | 10.274 | 10.293 | 117.80 | 118.24 | 90.82 | -544.623 eV | 13.28% | 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.