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) | 10.739 | 15.452 | 14.887 | 90.00 | 113.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.449 | 15.229 | 14.632 | 90.00 | 110.63 | 90.00 | -1606.774 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 10.517 | 15.532 | 14.562 | 90.00 | 113.96 | 90.00 | -227378.728 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 10.742 | 15.457 | 14.888 | 90.00 | 113.23 | 90.00 | -1597.810 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.430 | 15.223 | 14.602 | 90.00 | 110.16 | 90.00 | -1606.867 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.711 | 15.371 | 14.566 | 90.00 | 114.18 | 90.00 | -227378.679 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.855 | 15.519 | 15.012 | 90.00 | 112.89 | 90.00 | -1597.674 eV | 0.42% | 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.