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) | 6.205 | 7.167 | 12.179 | 92.35 | 96.56 | 109.31 | - | - | Download CIF |
| MACE | P-1 (2) | 6.133 | 7.139 | 11.765 | 91.24 | 96.57 | 108.97 | -352.713 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 5.963 | 6.898 | 11.973 | 92.69 | 96.18 | 109.20 | -38315.489 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 6.211 | 7.171 | 12.195 | 92.35 | 96.57 | 109.33 | -351.232 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.063 | 7.181 | 11.720 | 90.07 | 97.56 | 108.37 | -352.724 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.963 | 6.872 | 11.918 | 93.58 | 95.29 | 108.08 | -38315.472 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.141 | 6.989 | 12.090 | 93.27 | 95.75 | 107.27 | -351.236 eV | 1.06% | 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.