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) | 12.145 | 6.037 | 19.290 | 90.00 | 92.33 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.036 | 5.894 | 19.101 | 90.00 | 93.30 | 90.00 | -970.604 eV | 0.80% | Download CIF |
| MACE-OFF | P21 (4) | 11.722 | 5.892 | 19.126 | 90.00 | 91.90 | 90.00 | -84106.476 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21 (4) | 12.142 | 6.036 | 19.308 | 90.00 | 92.31 | 90.00 | -968.135 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 11.952 | 5.852 | 19.121 | 90.00 | 92.32 | 90.00 | -970.501 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.914 | 5.852 | 19.135 | 90.00 | 91.15 | 90.00 | -84106.396 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 12.167 | 5.927 | 19.298 | 90.00 | 91.62 | 90.00 | -968.108 eV | 0.41% | 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.