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/c (14) | 10.124 | 30.420 | 7.773 | 90.00 | 104.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.119 | 30.079 | 7.794 | 90.00 | 104.45 | 90.00 | -1589.282 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 9.844 | 29.796 | 7.579 | 90.00 | 102.15 | 90.00 | -150100.360 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 10.127 | 30.435 | 7.774 | 90.00 | 103.98 | 90.00 | -1582.758 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.430 | 29.828 | 7.768 | 90.00 | 104.59 | 90.00 | -1588.940 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.171 | 29.832 | 7.498 | 90.00 | 101.75 | 90.00 | -150100.185 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.488 | 30.207 | 7.677 | 90.00 | 103.80 | 90.00 | -1582.597 eV | 0.94% | 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.