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) | 6.972 | 12.284 | 15.155 | 95.36 | 98.68 | 102.22 | - | - | Download CIF |
| MACE | P-1 (2) | 7.092 | 12.470 | 14.747 | 78.74 | 76.44 | 76.33 | -874.286 eV | 6.98% | Download CIF |
| MACE-OFF | P-1 (2) | 6.830 | 12.113 | 14.970 | 95.10 | 98.63 | 101.90 | -87252.277 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 7.023 | 12.326 | 15.170 | 95.28 | 98.72 | 102.20 | -872.007 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.058 | 12.230 | 14.859 | 97.07 | 99.28 | 103.57 | -874.013 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.951 | 12.081 | 15.004 | 96.19 | 95.89 | 104.29 | -87252.191 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.125 | 12.225 | 15.241 | 95.99 | 96.55 | 104.37 | -871.902 eV | 1.00% | 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.