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) | 9.542 | 11.674 | 9.785 | 90.00 | 98.28 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.344 | 11.645 | 9.697 | 90.00 | 96.57 | 90.00 | -750.864 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 9.319 | 11.425 | 9.718 | 90.00 | 99.56 | 90.00 | -83076.131 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 9.517 | 11.636 | 9.767 | 90.00 | 98.25 | 90.00 | -748.100 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 8.996 | 11.372 | 10.293 | 90.00 | 98.23 | 90.00 | -750.786 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.911 | 11.118 | 10.570 | 90.00 | 101.61 | 90.00 | -83076.063 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | P21 (4) | 9.030 | 11.374 | 10.518 | 90.00 | 99.43 | 90.00 | -747.823 eV | 2.68% | 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.