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) | 6.512 | 22.220 | 8.469 | 90.00 | 101.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.491 | 21.331 | 8.268 | 90.00 | 101.11 | 90.00 | -849.452 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.302 | 21.676 | 8.550 | 90.00 | 102.38 | 90.00 | -99148.863 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 6.513 | 22.235 | 8.472 | 90.00 | 101.81 | 90.00 | -845.418 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.647 | 20.560 | 8.288 | 90.00 | 92.68 | 90.00 | -849.658 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.342 | 21.331 | 8.504 | 90.00 | 100.66 | 90.00 | -99148.819 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.614 | 22.271 | 8.319 | 90.00 | 98.66 | 90.00 | -845.185 eV | 0.89% | 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.