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) | 9.447 | 10.031 | 14.552 | 90.00 | 113.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.187 | 9.842 | 14.096 | 90.00 | 114.88 | 90.00 | -923.148 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 9.160 | 9.824 | 14.308 | 90.00 | 113.67 | 90.00 | -95795.768 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 9.442 | 10.047 | 14.546 | 90.00 | 113.83 | 90.00 | -917.205 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.106 | 9.807 | 14.201 | 90.00 | 113.26 | 90.00 | -923.011 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.110 | 9.788 | 14.465 | 90.00 | 112.72 | 90.00 | -95795.714 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.358 | 9.983 | 14.682 | 90.00 | 112.71 | 90.00 | -917.149 eV | 0.48% | 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.