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) | 7.388 | 19.143 | 8.293 | 90.00 | 103.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.665 | 18.878 | 7.994 | 90.00 | 109.40 | 90.00 | -764.381 eV | 2.02% | Download CIF |
| MACE-OFF | P21/c (14) | 7.202 | 18.839 | 8.132 | 90.00 | 103.57 | 90.00 | -88972.131 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 7.391 | 19.154 | 8.296 | 90.00 | 103.29 | 90.00 | -762.356 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.438 | 18.895 | 8.119 | 90.00 | 115.00 | 90.00 | -764.214 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.117 | 19.114 | 7.845 | 90.00 | 103.21 | 90.00 | -88972.151 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.234 | 19.705 | 8.047 | 90.00 | 103.31 | 90.00 | -762.351 eV | 1.33% | 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.