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) | 8.206 | 18.202 | 9.942 | 90.00 | 102.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.874 | 17.586 | 9.318 | 90.00 | 99.69 | 90.00 | -910.438 eV | 2.55% | Download CIF |
| MACE-OFF | P21/c (14) | 8.006 | 18.254 | 9.505 | 90.00 | 102.43 | 90.00 | -97509.807 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 8.171 | 18.224 | 9.900 | 90.00 | 102.43 | 90.00 | -906.166 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.836 | 17.869 | 9.408 | 90.00 | 100.83 | 90.00 | -910.280 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.034 | 18.121 | 9.614 | 90.00 | 102.69 | 90.00 | -97509.710 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.212 | 17.579 | 10.151 | 90.00 | 104.32 | 90.00 | -906.075 eV | 1.09% | 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.