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) | 27.013 | 12.201 | 7.551 | 90.00 | 98.03 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 27.180 | 12.135 | 7.542 | 90.00 | 97.93 | 90.00 | -1747.891 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 26.691 | 11.912 | 7.348 | 90.00 | 97.61 | 90.00 | -170315.432 kJ/mol | 1.08% | Download CIF |
| UMA | P21/c (14) | 27.038 | 12.144 | 7.484 | 90.00 | 97.83 | 90.00 | -1743.962 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 27.210 | 12.230 | 7.460 | 90.00 | 96.98 | 90.00 | -1747.669 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 26.855 | 12.289 | 7.223 | 90.00 | 96.72 | 90.00 | -170315.210 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 26.956 | 12.314 | 7.468 | 90.00 | 97.09 | 90.00 | -1743.833 eV | 0.46% | 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.