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 (4) | 10.640 | 23.461 | 12.211 | 90.00 | 101.28 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.444 | 23.286 | 12.125 | 90.00 | 103.28 | 90.00 | -1931.893 eV | 0.73% | Download CIF |
| MACE-OFF | P21 (4) | 10.351 | 23.259 | 12.129 | 90.00 | 100.77 | 90.00 | -202115.220 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21 (4) | 10.557 | 23.525 | 12.179 | 90.00 | 101.88 | 90.00 | -1926.344 eV | 0.27% | Download CIF |
| GAFF+MACE | P21 (4) | 4.698 | 23.331 | 8.691 | 90.00 | 97.28 | 90.00 | -1931.732 eV | 14.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.810 | 23.246 | 8.444 | 90.00 | 97.24 | 90.00 | -202115.395 kJ/mol | 14.80% | Download CIF |
| GAFF+UMA | P21 (4) | 4.814 | 23.588 | 8.589 | 90.00 | 97.42 | 90.00 | -1926.258 eV | 14.52% | 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.