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) | 15.106 | 10.920 | 18.909 | 90.00 | 128.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.818 | 10.607 | 18.443 | 90.00 | 126.61 | 90.00 | -1612.652 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 14.813 | 10.588 | 18.616 | 90.00 | 128.49 | 90.00 | -178576.660 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 15.103 | 10.815 | 18.919 | 90.00 | 128.53 | 90.00 | -1608.313 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.708 | 10.479 | 19.507 | 90.00 | 127.41 | 90.00 | -1613.582 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.754 | 10.454 | 18.797 | 90.00 | 128.15 | 90.00 | -178576.674 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.955 | 10.559 | 19.289 | 90.00 | 128.46 | 90.00 | -1608.222 eV | 1.07% | 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.