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) | 7.211 | 24.064 | 14.408 | 90.00 | 100.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.129 | 23.113 | 13.057 | 90.00 | 96.11 | 90.00 | -1618.944 eV | 4.73% | Download CIF |
| MACE-OFF | P21/c (14) | 7.248 | 23.962 | 14.050 | 90.00 | 103.00 | 90.00 | -222182.559 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 7.211 | 24.076 | 14.413 | 90.00 | 100.33 | 90.00 | -1614.194 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.626 | 23.697 | 13.831 | 90.00 | 102.55 | 90.00 | -1617.789 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.452 | 23.838 | 13.850 | 90.00 | 104.14 | 90.00 | -222182.689 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.381 | 24.033 | 14.317 | 90.00 | 100.92 | 90.00 | -1614.185 eV | 0.58% | 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.