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) | 9.833 | 7.051 | 22.272 | 90.00 | 101.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.615 | 7.107 | 22.282 | 90.00 | 102.81 | 90.00 | -1017.677 eV | 0.65% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.792 | 6.987 | 22.098 | 90.00 | 101.28 | 90.00 | -137890.772 kJ/mol | 0.36% | Download CIF |
| UMA | P21/c (14) | 9.897 | 7.169 | 22.301 | 90.00 | 101.73 | 90.00 | -1015.183 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.812 | 7.182 | 22.622 | 90.00 | 107.84 | 90.00 | -1018.047 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.655 | 7.048 | 22.162 | 90.00 | 102.24 | 90.00 | -137890.803 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.779 | 7.185 | 22.610 | 90.00 | 102.29 | 90.00 | -1015.109 eV | 0.75% | 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.