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) | 7.913 | 8.168 | 8.091 | 90.00 | 98.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.365 | 8.242 | 9.283 | 90.00 | 92.84 | 90.00 | -301.625 eV | 4.31% | Download CIF |
| MACE-OFF | P21/c (14) | 7.273 | 7.155 | 8.454 | 90.00 | 94.71 | 90.00 | -60450.831 kJ/mol | 4.54% | Download CIF |
| UMA Best | P21/c (14) | 8.073 | 8.343 | 8.284 | 90.00 | 99.39 | 90.00 | -302.707 eV | 1.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.393 | 8.093 | 9.444 | 90.00 | 94.47 | 90.00 | -301.633 eV | 4.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.609 | 7.484 | 8.153 | 90.00 | 94.50 | 90.00 | -60449.851 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.115 | 8.170 | 8.452 | 90.00 | 100.71 | 90.00 | -302.710 eV | 1.36% | 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.