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) | 6.241 | 10.418 | 17.644 | 90.00 | 103.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.104 | 10.318 | 17.374 | 90.00 | 103.07 | 90.00 | -764.440 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 6.078 | 9.956 | 17.380 | 90.00 | 104.15 | 90.00 | -89391.452 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 6.242 | 10.419 | 17.649 | 90.00 | 103.18 | 90.00 | -761.526 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.046 | 10.246 | 17.668 | 90.00 | 104.51 | 90.00 | -764.402 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.055 | 9.909 | 17.707 | 90.00 | 105.50 | 90.00 | -89391.461 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.148 | 10.207 | 17.946 | 90.00 | 104.91 | 90.00 | -761.491 eV | 1.03% | 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.