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) | 5.014 | 9.809 | 22.287 | 90.00 | 103.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.853 | 9.811 | 21.582 | 90.00 | 100.90 | 90.00 | -751.253 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 4.884 | 9.697 | 21.384 | 90.00 | 101.75 | 90.00 | -88995.402 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 4.992 | 9.785 | 22.193 | 90.00 | 102.99 | 90.00 | -748.815 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.062 | 9.900 | 20.373 | 90.00 | 99.99 | 90.00 | -751.353 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.995 | 9.809 | 20.636 | 90.00 | 102.90 | 90.00 | -88995.373 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.114 | 9.959 | 21.005 | 90.00 | 101.34 | 90.00 | -748.755 eV | 1.70% | 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.