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) | 12.648 | 6.033 | 22.647 | 90.00 | 97.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.386 | 5.964 | 22.580 | 90.00 | 98.42 | 90.00 | -1110.122 eV | 0.69% | Download CIF |
| MACE-OFF | P21 (4) | 12.449 | 5.965 | 22.471 | 90.00 | 97.00 | 90.00 | -114599.146 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21 (4) | 12.648 | 6.030 | 22.671 | 90.00 | 97.51 | 90.00 | -1105.950 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 12.484 | 5.942 | 22.342 | 90.00 | 97.35 | 90.00 | -1110.008 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.475 | 5.919 | 21.852 | 90.00 | 95.26 | 90.00 | -114599.309 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 12.664 | 5.999 | 22.142 | 90.00 | 94.95 | 90.00 | -1105.908 eV | 0.70% | 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.