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) | 3.857 | 19.542 | 8.066 | 90.00 | 90.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.855 | 19.475 | 7.998 | 90.00 | 90.37 | 90.00 | -403.345 eV | 0.23% | Download CIF |
| MACE-OFF | P21 (4) | 3.749 | 18.992 | 7.996 | 90.00 | 90.69 | 90.00 | -48571.436 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21 (4) | 3.859 | 19.575 | 8.075 | 90.00 | 90.66 | 90.00 | -401.758 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 3.721 | 19.790 | 8.086 | 90.00 | 97.60 | 90.00 | -403.335 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.662 | 18.865 | 8.158 | 90.00 | 93.14 | 90.00 | -48571.421 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21 (4) | 3.856 | 19.621 | 8.077 | 90.00 | 92.23 | 90.00 | -401.741 eV | 0.24% | 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.