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) | 5.997 | 10.129 | 15.645 | 90.00 | 90.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.921 | 10.031 | 14.112 | 90.00 | 93.78 | 90.00 | -616.586 eV | 2.30% | Download CIF |
| MACE-OFF | P21/c (14) | 6.094 | 10.222 | 14.118 | 90.00 | 91.26 | 90.00 | -76838.264 kJ/mol | 2.11% | Download CIF |
| UMA | P21/c (14) | 6.276 | 10.528 | 14.851 | 90.00 | 90.99 | 90.00 | -614.333 eV | 2.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.109 | 9.498 | 15.657 | 90.00 | 91.83 | 90.00 | -615.858 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 6.066 | 9.598 | 15.767 | 90.00 | 92.45 | 90.00 | -76838.343 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.138 | 9.852 | 16.087 | 90.00 | 92.45 | 90.00 | -614.495 eV | 1.49% | 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.