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) | 7.378 | 6.355 | 43.811 | 90.00 | 95.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.346 | 6.060 | 42.825 | 90.00 | 96.50 | 90.00 | -1303.330 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 7.252 | 6.079 | 42.247 | 90.00 | 94.93 | 90.00 | -127666.254 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 7.378 | 6.355 | 43.830 | 90.00 | 95.45 | 90.00 | -1296.488 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.306 | 6.087 | 42.699 | 90.00 | 95.83 | 90.00 | -1303.420 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.240 | 6.104 | 42.559 | 90.00 | 93.42 | 90.00 | -127666.215 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.324 | 6.228 | 43.158 | 90.00 | 93.84 | 90.00 | -1296.483 eV | 0.85% | 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.