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) | 9.673 | 8.274 | 20.570 | 90.00 | 114.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.294 | 8.184 | 20.489 | 90.00 | 110.73 | 90.00 | -993.715 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 9.563 | 8.073 | 20.419 | 90.00 | 114.33 | 90.00 | -116176.794 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 9.658 | 8.178 | 20.569 | 90.00 | 114.07 | 90.00 | -990.721 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.354 | 8.098 | 20.633 | 90.00 | 110.78 | 90.00 | -993.708 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.469 | 7.893 | 21.246 | 90.00 | 115.94 | 90.00 | -116176.925 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.671 | 7.822 | 21.694 | 90.00 | 114.06 | 90.00 | -990.562 eV | 1.84% | 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.