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) | 5.238 | 16.304 | 18.167 | 90.00 | 101.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.170 | 15.342 | 18.151 | 90.00 | 102.35 | 90.00 | -1019.365 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 3.810 | 15.129 | 18.792 | 90.00 | 93.56 | 90.00 | -117307.844 kJ/mol | 7.10% | Download CIF |
| UMA | P21/c (14) | 5.319 | 16.218 | 18.211 | 90.00 | 102.03 | 90.00 | -1014.462 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.202 | 15.448 | 17.861 | 90.00 | 105.20 | 90.00 | -1019.390 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.057 | 16.128 | 17.879 | 90.00 | 103.50 | 90.00 | -118625.396 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 5.238 | 16.304 | 18.161 | 90.00 | 101.99 | 90.00 | -1014.423 eV | 0.01% | 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.