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) | 6.777 | 8.644 | 10.476 | 77.76 | 71.13 | 66.92 | - | - | Download CIF |
| MACE | P1 (1) | 6.990 | 8.462 | 10.531 | 87.83 | 70.80 | 65.79 | -378.166 eV | 2.03% | Download CIF |
| MACE-OFF | P1 (1) | 6.679 | 8.078 | 10.389 | 86.16 | 72.16 | 66.59 | -36602.180 kJ/mol | 2.37% | Download CIF |
| UMA Best | P1 (1) | 6.832 | 8.602 | 10.547 | 78.30 | 71.14 | 66.63 | -377.937 eV | 0.41% | Download CIF |
| GAFF+MACE | P1 (1) | 7.027 | 8.465 | 10.519 | 76.98 | 70.66 | 65.98 | -378.206 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.641 | 8.256 | 10.370 | 86.02 | 71.40 | 66.75 | -36602.157 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P1 (1) | 6.850 | 8.642 | 10.497 | 87.22 | 70.97 | 66.71 | -377.914 eV | 1.13% | 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.