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) | 6.928 | 7.142 | 31.610 | 90.00 | 101.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.828 | 6.861 | 30.006 | 90.00 | 97.62 | 90.00 | -977.927 eV | 2.12% | Download CIF |
| MACE-OFF | P21/c (14) | 6.702 | 7.000 | 31.228 | 90.00 | 100.25 | 90.00 | -116196.772 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 6.924 | 7.147 | 31.654 | 90.00 | 101.44 | 90.00 | -971.891 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.906 | 6.785 | 30.283 | 90.00 | 98.28 | 90.00 | -977.910 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.074 | 6.313 | 31.774 | 90.00 | 100.03 | 90.00 | -116196.700 kJ/mol | 2.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.302 | 6.472 | 32.255 | 90.00 | 98.65 | 90.00 | -971.587 eV | 3.09% | 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.