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) | 16.131 | 5.326 | 14.849 | 90.00 | 116.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.520 | 5.184 | 14.383 | 90.00 | 116.38 | 90.00 | -640.834 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 14.829 | 6.102 | 13.916 | 90.00 | 112.73 | 90.00 | -139112.452 kJ/mol | 5.18% | Download CIF |
| UMA Best | P21/c (14) | 16.235 | 5.356 | 14.952 | 90.00 | 116.46 | 90.00 | -634.704 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.789 | 4.940 | 14.303 | 90.00 | 116.78 | 90.00 | -640.949 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.185 | 5.292 | 14.335 | 90.00 | 115.32 | 90.00 | -139112.055 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21 (4) | 14.955 | 5.193 | 16.786 | 90.00 | 115.83 | 90.00 | -634.588 eV | 3.87% | 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.