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) | 9.088 | 9.162 | 10.152 | 71.55 | 82.90 | 79.38 | - | - | Download CIF |
| MACE | P-1 (2) | 8.942 | 9.250 | 10.066 | 66.65 | 82.59 | 78.10 | -541.420 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 8.949 | 8.992 | 10.114 | 71.76 | 82.96 | 80.01 | -64111.322 kJ/mol | 0.71% | Download CIF |
| UMA Best | P-1 (2) | 9.088 | 9.168 | 10.158 | 71.51 | 82.89 | 79.36 | -538.087 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.949 | 9.337 | 10.107 | 65.94 | 82.99 | 76.95 | -541.371 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.868 | 8.934 | 10.182 | 83.28 | 71.78 | 80.99 | -64111.351 kJ/mol | 3.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.156 | 9.163 | 10.156 | 84.07 | 70.78 | 78.98 | -538.077 eV | 2.45% | 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.