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) | 8.493 | 9.413 | 22.663 | 90.00 | 99.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.802 | 9.455 | 22.250 | 90.00 | 92.77 | 90.00 | -1140.713 eV | 2.34% | Download CIF |
| MACE-OFF | P21/c (14) | 8.384 | 9.127 | 22.473 | 90.00 | 98.74 | 90.00 | -118552.338 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 8.481 | 9.393 | 22.634 | 90.00 | 99.30 | 90.00 | -1134.940 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.935 | 9.264 | 22.204 | 90.00 | 96.06 | 90.00 | -1140.827 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.126 | 9.403 | 22.185 | 90.00 | 99.85 | 90.00 | -118552.459 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.295 | 9.461 | 22.434 | 90.00 | 97.99 | 90.00 | -1134.545 eV | 0.76% | 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.