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) | 8.439 | 36.870 | 13.394 | 90.00 | 127.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.308 | 36.266 | 13.272 | 90.00 | 128.40 | 90.00 | -2256.019 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.123 | 36.474 | 13.190 | 90.00 | 127.97 | 90.00 | -264766.622 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 8.438 | 36.880 | 13.397 | 90.00 | 127.16 | 90.00 | -2242.074 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.035 | 34.861 | 13.305 | 90.00 | 124.47 | 90.00 | -2256.371 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.954 | 35.540 | 13.421 | 90.00 | 125.91 | 90.00 | -264766.417 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.113 | 35.668 | 13.599 | 90.00 | 124.47 | 90.00 | -2241.783 eV | 1.69% | 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.