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 | C2/c (15) | 20.052 | 10.940 | 18.141 | 90.00 | 121.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.087 | 10.735 | 17.851 | 90.00 | 119.83 | 90.00 | -2117.893 eV | 1.55% | Download CIF |
| MACE-OFF | C2/c (15) | 19.133 | 10.836 | 17.674 | 90.00 | 120.25 | 90.00 | -240917.100 kJ/mol | 1.48% | Download CIF |
| UMA Best | C2/c (15) | 20.053 | 10.942 | 18.144 | 90.00 | 121.65 | 90.00 | -2110.496 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.951 | 10.766 | 17.886 | 90.00 | 119.78 | 90.00 | -2117.883 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.868 | 10.695 | 17.968 | 90.00 | 120.06 | 90.00 | -240917.196 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.328 | 10.920 | 18.331 | 90.00 | 120.74 | 90.00 | -2110.280 eV | 0.89% | 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.