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) | 24.405 | 11.049 | 9.927 | 90.00 | 93.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 24.358 | 10.857 | 9.732 | 90.00 | 95.87 | 90.00 | -1706.223 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 24.586 | 10.666 | 9.392 | 90.00 | 94.08 | 90.00 | -134529.240 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 24.474 | 10.934 | 9.892 | 90.00 | 94.00 | 90.00 | -1704.199 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 25.091 | 11.011 | 8.989 | 90.00 | 96.42 | 90.00 | -1705.812 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 24.867 | 10.768 | 8.784 | 90.00 | 97.00 | 90.00 | -134529.827 kJ/mol | 3.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 25.109 | 11.031 | 9.013 | 90.00 | 96.23 | 90.00 | -1704.391 eV | 2.32% | 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.