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) | 9.108 | 10.831 | 17.223 | 90.00 | 94.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.860 | 10.935 | 17.581 | 90.00 | 96.01 | 90.00 | -1170.475 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 8.934 | 10.781 | 16.886 | 90.00 | 92.29 | 90.00 | -118511.062 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 9.110 | 10.835 | 17.228 | 90.00 | 94.04 | 90.00 | -1168.693 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.061 | 10.705 | 17.903 | 90.00 | 93.91 | 90.00 | -1169.984 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.199 | 10.501 | 17.504 | 90.00 | 90.33 | 90.00 | -118510.694 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.302 | 10.580 | 17.755 | 90.00 | 91.78 | 90.00 | -1168.361 eV | 1.47% | 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.