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) | 7.810 | 8.053 | 8.181 | 110.75 | 92.50 | 93.29 | - | - | Download CIF |
| MACE | P-1 (2) | 7.712 | 8.250 | 8.355 | 112.89 | 92.22 | 90.12 | -316.045 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 7.676 | 7.798 | 8.377 | 90.69 | 111.27 | 92.92 | -60952.340 kJ/mol | 4.84% | Download CIF |
| UMA Best | P-1 (2) | 7.933 | 8.218 | 8.321 | 110.71 | 92.42 | 93.12 | -316.020 eV | 0.92% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.774 | 7.963 | 8.586 | 112.98 | 92.25 | 90.49 | -316.042 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.585 | 7.856 | 8.464 | 93.33 | 113.00 | 91.96 | -60952.307 kJ/mol | 5.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.910 | 8.010 | 8.610 | 93.59 | 111.24 | 92.27 | -316.001 eV | 4.60% | 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.