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) | 11.998 | 12.771 | 12.074 | 90.00 | 118.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.633 | 12.430 | 12.603 | 90.00 | 121.04 | 90.00 | -1055.599 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 11.729 | 12.441 | 11.598 | 90.00 | 119.48 | 90.00 | -114116.280 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 12.063 | 12.728 | 12.027 | 90.00 | 118.84 | 90.00 | -1052.865 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.736 | 12.241 | 12.621 | 90.00 | 120.27 | 90.00 | -1055.523 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.561 | 12.404 | 11.803 | 90.00 | 119.75 | 90.00 | -114116.277 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.743 | 12.563 | 12.084 | 90.00 | 119.36 | 90.00 | -1052.969 eV | 0.77% | 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.