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) | 9.258 | 11.220 | 20.411 | 90.00 | 106.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.852 | 10.270 | 18.004 | 90.00 | 111.91 | 90.00 | -1337.643 eV | 4.92% | Download CIF |
| MACE-OFF | P21/c (14) | 9.104 | 11.128 | 19.599 | 90.00 | 105.23 | 90.00 | -141502.348 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 9.259 | 11.221 | 20.413 | 90.00 | 106.82 | 90.00 | -1331.044 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.675 | 10.732 | 20.280 | 90.00 | 108.99 | 90.00 | -1336.626 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.009 | 10.550 | 20.210 | 90.00 | 106.67 | 90.00 | -141502.323 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.035 | 10.745 | 21.625 | 90.00 | 106.90 | 90.00 | -1329.863 eV | 2.11% | 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.