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) | 6.298 | 12.869 | 22.416 | 90.00 | 105.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.011 | 12.673 | 21.473 | 90.00 | 104.86 | 90.00 | -1167.390 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 6.159 | 12.813 | 21.662 | 90.00 | 104.96 | 90.00 | -135230.764 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 6.299 | 12.871 | 22.419 | 90.00 | 105.35 | 90.00 | -1160.750 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.005 | 12.751 | 21.411 | 90.00 | 105.08 | 90.00 | -1167.434 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.135 | 12.902 | 21.669 | 90.00 | 105.47 | 90.00 | -135230.708 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.187 | 13.162 | 22.091 | 90.00 | 105.67 | 90.00 | -1160.641 eV | 0.95% | 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.