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) | 11.219 | 10.141 | 13.110 | 90.00 | 106.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.564 | 9.946 | 12.007 | 90.00 | 103.75 | 90.00 | -967.432 eV | 2.47% | Download CIF |
| MACE-OFF | P21/c (14) | 10.967 | 10.149 | 12.624 | 90.00 | 105.62 | 90.00 | -107563.773 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 11.225 | 10.146 | 13.117 | 90.00 | 106.22 | 90.00 | -964.383 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.517 | 10.007 | 11.935 | 90.00 | 103.39 | 90.00 | -967.431 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.879 | 10.249 | 12.598 | 90.00 | 104.79 | 90.00 | -107563.766 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.095 | 10.307 | 13.080 | 90.00 | 105.52 | 90.00 | -964.389 eV | 0.56% | 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.