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 | 10.858 | 11.831 | 98.43 | 91.55 | 101.22 | - | - | Download CIF |
| MACE | P-1 (2) | 6.148 | 11.055 | 11.708 | 97.40 | 90.23 | 103.13 | -536.626 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 6.193 | 10.731 | 11.685 | 98.24 | 91.50 | 101.38 | -59143.040 kJ/mol | 0.47% | Download CIF |
| UMA Best | P-1 (2) | 6.217 | 10.878 | 11.845 | 98.39 | 91.50 | 101.27 | -535.364 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.341 | 10.957 | 11.603 | 84.48 | 89.42 | 75.77 | -536.625 eV | 4.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.340 | 10.418 | 11.601 | 94.60 | 93.98 | 102.61 | -59143.035 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.347 | 10.775 | 11.756 | 95.44 | 92.88 | 102.57 | -535.358 eV | 1.14% | 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.