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) | 19.071 | 11.261 | 21.807 | 90.00 | 96.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 19.017 | 11.068 | 21.833 | 90.00 | 96.93 | 90.00 | -3236.973 eV | 0.36% | Download CIF |
| MACE-OFF | P21 (4) | 18.527 | 10.999 | 21.686 | 90.00 | 95.87 | 90.00 | -273726.212 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21 (4) | 19.070 | 11.261 | 21.816 | 90.00 | 96.83 | 90.00 | -3227.669 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 18.921 | 11.074 | 21.923 | 90.00 | 96.92 | 90.00 | -3236.967 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 18.512 | 11.003 | 21.832 | 90.00 | 95.86 | 90.00 | -273726.093 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21 (4) | 18.929 | 11.227 | 21.750 | 90.00 | 96.61 | 90.00 | -3227.521 eV | 0.24% | 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.