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) | 10.646 | 9.918 | 14.789 | 90.00 | 120.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.320 | 8.748 | 15.737 | 90.00 | 111.70 | 90.00 | -923.281 eV | 4.34% | Download CIF |
| MACE-OFF | P21/c (14) | 10.559 | 9.840 | 14.600 | 90.00 | 120.28 | 90.00 | -107876.165 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 10.661 | 9.944 | 14.831 | 90.00 | 120.22 | 90.00 | -920.019 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.321 | 8.745 | 15.738 | 90.00 | 111.70 | 90.00 | -923.281 eV | 4.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.529 | 10.054 | 14.522 | 90.00 | 121.70 | 90.00 | -107876.119 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.534 | 10.232 | 14.962 | 90.00 | 121.81 | 90.00 | -919.983 eV | 1.04% | 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.