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) | 10.574 | 11.833 | 10.180 | 90.00 | 96.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.287 | 12.888 | 10.182 | 90.00 | 99.44 | 90.00 | -836.725 eV | 2.17% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.683 | 11.777 | 10.306 | 90.00 | 97.35 | 90.00 | -146378.812 kJ/mol | 0.49% | Download CIF |
| UMA | P21/c (14) | 10.753 | 12.095 | 10.252 | 90.00 | 97.08 | 90.00 | -838.705 eV | 0.78% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.219 | 13.163 | 10.081 | 90.00 | 100.67 | 90.00 | -836.775 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.097 | 12.091 | 10.440 | 90.00 | 96.03 | 90.00 | -146378.823 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.671 | 12.241 | 10.211 | 90.00 | 96.94 | 90.00 | -838.705 eV | 0.78% | 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.