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) | 20.200 | 7.658 | 14.490 | 90.00 | 103.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.044 | 7.556 | 14.449 | 90.00 | 104.22 | 90.00 | -1462.337 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 19.653 | 7.443 | 14.155 | 90.00 | 102.14 | 90.00 | -156329.187 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 20.205 | 7.654 | 14.497 | 90.00 | 103.70 | 90.00 | -1457.157 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.848 | 7.102 | 14.793 | 90.00 | 106.36 | 90.00 | -1462.274 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.761 | 7.431 | 14.059 | 90.00 | 102.12 | 90.00 | -156329.190 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.743 | 7.234 | 14.724 | 90.00 | 104.80 | 90.00 | -1457.137 eV | 1.73% | 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.