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) | 11.318 | 10.509 | 12.350 | 90.00 | 108.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.851 | 10.428 | 12.382 | 90.00 | 107.14 | 90.00 | -941.363 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 9.976 | 9.807 | 10.062 | 90.00 | 111.09 | 90.00 | -72166.953 kJ/mol | 6.38% | Download CIF |
| UMA | P21/c (14) | 11.474 | 10.324 | 12.560 | 90.00 | 110.63 | 90.00 | -937.802 eV | 0.97% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.217 | 10.115 | 11.865 | 90.00 | 109.61 | 90.00 | -939.558 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 11.272 | 10.320 | 12.192 | 90.00 | 109.14 | 90.00 | -73902.558 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.461 | 10.348 | 12.289 | 90.00 | 109.67 | 90.00 | -938.116 eV | 0.62% | 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.