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) | 9.436 | 8.451 | 25.999 | 90.00 | 110.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.254 | 8.129 | 26.176 | 90.00 | 110.48 | 90.00 | -1316.243 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 9.326 | 8.309 | 25.867 | 90.00 | 110.18 | 90.00 | -159870.172 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 9.441 | 8.455 | 26.014 | 90.00 | 110.93 | 90.00 | -1310.673 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.255 | 7.822 | 26.930 | 90.00 | 108.73 | 90.00 | -1316.335 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.418 | 8.063 | 26.418 | 90.00 | 110.15 | 90.00 | -159870.115 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.523 | 8.185 | 26.482 | 90.00 | 110.18 | 90.00 | -1310.538 eV | 1.06% | 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.