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) | 6.962 | 21.840 | 9.911 | 90.00 | 125.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.169 | 20.633 | 10.081 | 90.00 | 129.61 | 90.00 | -801.696 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 7.201 | 20.761 | 10.102 | 90.00 | 130.07 | 90.00 | -103052.866 kJ/mol | 2.14% | Download CIF |
| UMA Best | P21/c (14) | 7.238 | 21.510 | 10.162 | 90.00 | 127.48 | 90.00 | -797.997 eV | 1.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.013 | 20.857 | 10.183 | 90.00 | 130.05 | 90.00 | -801.702 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.489 | 19.914 | 10.548 | 90.00 | 133.37 | 90.00 | -103052.901 kJ/mol | 4.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.727 | 20.420 | 10.949 | 90.00 | 134.44 | 90.00 | -797.860 eV | 5.49% | 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.