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) | 8.012 | 8.070 | 8.820 | 89.93 | 71.11 | 60.59 | - | - | Download CIF |
| MACE | P-1 (2) | 7.847 | 7.989 | 8.807 | 69.15 | 89.40 | 61.19 | -304.107 eV | 4.21% | Download CIF |
| MACE-OFF | P-1 (2) | 7.799 | 7.870 | 8.654 | 90.59 | 108.68 | 119.14 | -38118.105 kJ/mol | 10.13% | Download CIF |
| UMA Best | P-1 (2) | 8.018 | 8.083 | 8.831 | 89.93 | 71.17 | 60.59 | -303.300 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.856 | 8.307 | 8.658 | 110.07 | 92.39 | 117.11 | -303.988 eV | 10.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.863 | 7.898 | 8.410 | 117.25 | 107.19 | 90.91 | -38118.040 kJ/mol | 10.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.853 | 8.049 | 8.678 | 114.95 | 108.92 | 90.71 | -303.126 eV | 9.25% | 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.