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) | 9.269 | 9.427 | 9.608 | 76.00 | 62.89 | 89.87 | - | - | Download CIF |
| MACE Best | P1 (1) | 9.282 | 9.334 | 9.451 | 76.11 | 62.23 | 89.74 | -474.365 eV | 0.54% | Download CIF |
| MACE-OFF | P1 (1) | 8.979 | 9.062 | 9.242 | 115.35 | 102.48 | 92.38 | -50831.461 kJ/mol | 9.34% | Download CIF |
| UMA | P1 (1) | 9.186 | 9.294 | 9.470 | 75.46 | 63.13 | 89.50 | -472.159 eV | 0.73% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.177 | 9.231 | 9.457 | 79.61 | 62.74 | 77.72 | -474.416 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.833 | 9.028 | 9.285 | 116.51 | 95.03 | 98.09 | -50831.464 kJ/mol | 9.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.160 | 9.280 | 9.414 | 117.41 | 92.36 | 100.88 | -472.052 eV | 8.37% | 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.