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) | 9.055 | 10.325 | 22.378 | 80.11 | 81.87 | 65.13 | - | - | Download CIF |
| MACE | P1 (1) | 8.927 | 9.985 | 22.178 | 79.68 | 81.31 | 66.76 | -1230.696 eV | 1.17% | Download CIF |
| MACE-OFF | P1 (1) | 8.818 | 9.891 | 22.029 | 92.41 | 98.53 | 115.75 | -129163.394 kJ/mol | 8.76% | Download CIF |
| UMA Best | P1 (1) | 9.023 | 10.158 | 22.410 | 80.28 | 81.91 | 64.27 | -1227.325 eV | 0.45% | Download CIF |
| GAFF+MACE | P1 (1) | 9.105 | 10.025 | 21.530 | 80.75 | 83.10 | 67.00 | -1230.473 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.028 | 9.958 | 21.367 | 81.51 | 82.20 | 65.05 | -129163.169 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P1 (1) | 9.190 | 10.130 | 21.603 | 80.92 | 82.62 | 65.62 | -1227.230 eV | 1.33% | 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.