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) | 6.761 | 10.878 | 10.297 | 90.00 | 92.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.509 | 10.724 | 10.368 | 90.00 | 95.68 | 90.00 | -518.938 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 6.701 | 10.753 | 9.815 | 90.00 | 92.38 | 90.00 | -94431.172 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 6.789 | 10.972 | 10.368 | 90.00 | 92.39 | 90.00 | -515.135 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.390 | 10.585 | 10.672 | 90.00 | 95.64 | 90.00 | -518.948 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.752 | 10.713 | 9.740 | 90.00 | 91.81 | 90.00 | -94431.176 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.806 | 10.708 | 10.619 | 90.00 | 90.77 | 90.00 | -515.110 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.