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) | 7.189 | 6.454 | 37.548 | 90.00 | 100.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.409 | 6.093 | 37.805 | 90.00 | 100.93 | 90.00 | -1171.776 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 6.899 | 6.345 | 37.152 | 90.00 | 99.65 | 90.00 | -114496.465 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 7.284 | 6.444 | 37.643 | 90.00 | 100.95 | 90.00 | -1167.073 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.202 | 6.182 | 38.104 | 90.00 | 93.42 | 90.00 | -1171.525 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.724 | 6.307 | 37.685 | 90.00 | 94.21 | 90.00 | -114496.405 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.219 | 6.416 | 38.080 | 90.00 | 93.70 | 90.00 | -1166.937 eV | 1.06% | 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.