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) | 9.473 | 9.887 | 11.049 | 66.75 | 70.62 | 64.04 | - | - | Download CIF |
| MACE | P1 (1) | 9.153 | 9.749 | 10.846 | 69.21 | 70.29 | 66.16 | -573.428 eV | 1.55% | Download CIF |
| MACE-OFF | P1 (1) | 9.255 | 9.738 | 10.778 | 67.47 | 71.49 | 63.88 | -67536.950 kJ/mol | 1.21% | Download CIF |
| UMA Best | P1 (1) | 9.478 | 9.895 | 11.058 | 66.79 | 70.63 | 64.02 | -570.799 eV | 0.04% | Download CIF |
| GAFF+MACE | P1 (1) | 8.923 | 10.083 | 10.792 | 69.90 | 68.75 | 66.43 | -573.484 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.314 | 9.463 | 11.035 | 66.67 | 72.79 | 64.51 | -67536.915 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P1 (1) | 9.446 | 9.576 | 11.290 | 66.17 | 73.18 | 65.78 | -570.739 eV | 1.39% | 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.