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) | 3.933 | 9.136 | 11.065 | 102.88 | 90.70 | 99.75 | - | - | Download CIF |
| MACE | P-1 (2) | 4.817 | 8.995 | 9.798 | 102.05 | 99.27 | 104.26 | -258.993 eV | 7.20% | Download CIF |
| MACE-OFF Best | P-1 (2) | 3.917 | 9.074 | 11.134 | 102.37 | 91.00 | 99.84 | -40012.997 kJ/mol | 0.37% | Download CIF |
| UMA | P-1 (2) | 3.986 | 9.166 | 11.156 | 102.94 | 90.63 | 99.81 | -256.554 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.772 | 8.998 | 9.862 | 101.88 | 98.79 | 104.28 | -258.986 eV | 6.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.759 | 9.023 | 11.270 | 79.19 | 88.65 | 80.12 | -40013.040 kJ/mol | 5.45% | Download CIF |
| GAFF+UMA | P1 (1) | 4.046 | 8.972 | 11.096 | 78.51 | 89.56 | 82.15 | -256.537 eV | 4.82% | 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.