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 | P21 (4) | 11.559 | 7.323 | 17.691 | 90.00 | 94.24 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.356 | 7.250 | 17.732 | 90.00 | 93.73 | 90.00 | -1005.870 eV | 0.54% | Download CIF |
| MACE-OFF | P21 (4) | 11.260 | 7.243 | 16.987 | 90.00 | 91.30 | 90.00 | -110406.215 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21 (4) | 11.564 | 7.326 | 17.695 | 90.00 | 94.20 | 90.00 | -999.180 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.923 | 7.308 | 18.003 | 90.00 | 92.07 | 90.00 | -1005.927 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.286 | 7.270 | 16.805 | 90.00 | 91.62 | 90.00 | -110406.242 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21 (4) | 11.587 | 7.320 | 17.407 | 90.00 | 93.47 | 90.00 | -999.148 eV | 0.39% | 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.