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) | 14.137 | 7.376 | 10.621 | 90.00 | 95.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.903 | 6.457 | 10.560 | 90.00 | 101.27 | 90.00 | -670.097 eV | 3.64% | Download CIF |
| MACE-OFF | P21/c (14) | 14.020 | 7.248 | 10.603 | 90.00 | 96.22 | 90.00 | -124703.266 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 14.181 | 7.387 | 10.643 | 90.00 | 95.21 | 90.00 | -665.260 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.933 | 6.412 | 10.632 | 90.00 | 101.64 | 90.00 | -670.104 eV | 3.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.011 | 7.279 | 10.548 | 90.00 | 96.59 | 90.00 | -124703.262 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.077 | 7.494 | 10.631 | 90.00 | 95.08 | 90.00 | -665.206 eV | 0.36% | 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.