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) | 11.090 | 9.199 | 15.463 | 90.00 | 93.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.646 | 8.884 | 14.918 | 90.00 | 96.67 | 90.00 | -1004.128 eV | 2.15% | Download CIF |
| MACE-OFF | P21/c (14) | 10.962 | 8.509 | 15.794 | 90.00 | 91.12 | 90.00 | -118051.021 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21/c (14) | 11.075 | 9.188 | 15.459 | 90.00 | 93.17 | 90.00 | -998.416 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.505 | 8.956 | 14.914 | 90.00 | 96.99 | 90.00 | -1004.096 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.720 | 8.799 | 15.526 | 90.00 | 92.18 | 90.00 | -118051.049 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.852 | 9.165 | 15.447 | 90.00 | 92.01 | 90.00 | -998.446 eV | 0.54% | 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.