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) | 5.144 | 9.134 | 31.717 | 90.00 | 96.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.237 | 9.036 | 30.795 | 90.00 | 97.29 | 90.00 | -988.332 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 5.099 | 9.065 | 31.215 | 90.00 | 96.14 | 90.00 | -109837.865 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 5.147 | 9.138 | 31.743 | 90.00 | 96.18 | 90.00 | -988.291 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.374 | 8.922 | 30.606 | 90.00 | 96.76 | 90.00 | -988.166 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.232 | 8.906 | 30.750 | 90.00 | 95.83 | 90.00 | -109837.677 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.275 | 9.078 | 31.254 | 90.00 | 95.84 | 90.00 | -988.031 eV | 0.80% | 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.