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) | 8.816 | 22.963 | 8.103 | 90.00 | 97.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.647 | 22.505 | 7.986 | 90.00 | 97.89 | 90.00 | -1103.752 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 8.562 | 22.200 | 8.075 | 90.00 | 98.28 | 90.00 | -114644.312 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 8.813 | 22.656 | 8.056 | 90.00 | 97.69 | 90.00 | -1097.881 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.720 | 21.989 | 8.139 | 90.00 | 100.05 | 90.00 | -1103.739 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.643 | 22.017 | 8.213 | 90.00 | 100.70 | 90.00 | -114644.253 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.720 | 22.283 | 8.299 | 90.00 | 100.29 | 90.00 | -1097.876 eV | 1.31% | 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.