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) | 19.153 | 10.462 | 12.423 | 90.00 | 104.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.732 | 10.246 | 12.193 | 90.00 | 104.47 | 90.00 | -1585.423 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 18.940 | 10.127 | 12.024 | 90.00 | 105.13 | 90.00 | -158580.849 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 19.123 | 10.377 | 12.363 | 90.00 | 104.26 | 90.00 | -1578.116 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.948 | 10.417 | 12.484 | 90.00 | 102.81 | 90.00 | -1585.581 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.847 | 10.167 | 12.190 | 90.00 | 104.71 | 90.00 | -158580.750 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.888 | 10.317 | 12.270 | 90.00 | 104.34 | 90.00 | -1578.107 eV | 0.68% | 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.