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) | 10.369 | 4.644 | 28.539 | 90.00 | 103.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.997 | 4.091 | 28.330 | 90.00 | 99.54 | 90.00 | -989.073 eV | 5.09% | Download CIF |
| MACE-OFF | P21/c (14) | 10.276 | 4.628 | 28.445 | 90.00 | 103.16 | 90.00 | -113883.087 kJ/mol | 0.30% | Download CIF |
| UMA Best | P21/c (14) | 10.455 | 4.679 | 28.559 | 90.00 | 103.39 | 90.00 | -984.871 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.054 | 4.096 | 28.252 | 90.00 | 99.98 | 90.00 | -989.073 eV | 5.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.285 | 4.576 | 28.335 | 90.00 | 103.75 | 90.00 | -113883.101 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.751 | 4.661 | 28.270 | 90.00 | 105.32 | 90.00 | -984.718 eV | 1.00% | 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.