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 (4) | 4.673 | 26.270 | 9.367 | 90.00 | 95.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.630 | 25.500 | 9.265 | 90.00 | 92.20 | 90.00 | -752.818 eV | 1.08% | Download CIF |
| MACE-OFF | P21 (4) | 4.579 | 26.310 | 9.119 | 90.00 | 95.35 | 90.00 | -93006.847 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 4.674 | 26.280 | 9.371 | 90.00 | 95.06 | 90.00 | -748.191 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.578 | 25.568 | 9.376 | 90.00 | 90.83 | 90.00 | -752.828 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.339 | 26.788 | 9.229 | 90.00 | 94.69 | 90.00 | -93006.891 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21 (4) | 4.524 | 26.255 | 9.395 | 90.00 | 94.97 | 90.00 | -748.231 eV | 0.59% | 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.