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) | 14.135 | 13.216 | 19.154 | 90.00 | 122.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.298 | 12.871 | 18.346 | 90.00 | 122.72 | 90.00 | -2015.401 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 14.035 | 12.877 | 18.859 | 90.00 | 123.17 | 90.00 | -244138.726 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 14.140 | 13.216 | 19.158 | 90.00 | 122.64 | 90.00 | -2009.091 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.962 | 12.840 | 14.330 | 90.00 | 103.89 | 90.00 | -1007.809 eV | 13.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.140 | 12.935 | 13.885 | 90.00 | 99.94 | 90.00 | -244138.733 kJ/mol | 14.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.231 | 13.338 | 13.914 | 90.00 | 100.77 | 90.00 | -2008.598 eV | 13.70% | 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.