CDW fluctuations in monolayer TiSe2 - data and code

We give relevant data and code for reproducing the results of a study of CDW fluctuations in monolayer TiSe2.conda_env.yaml is the Conda environment with all packages needed to run the codes. Due to large size of MD trajectories, in bussi_md.zip we only provide code for reproducing them. The example in bussi_md.zip is for 25 K. In data.zip we give these structures: c2db-4732.json (unit cell of normal phase structure of monolayer TiSe2), POSCAR_avg_25K (example of averaged structure obtained from the MD data at 25 K), POSCAR_cdw (2x2x1 CDW structure), SPOSCAR (56x56x1 supercell of normal phase structure in direct coordinates used for starting the MD simulations), SPOSCAR_cartesian (56x56x1 supercell of normal phase structure in Cartesian coordinates used for starting the MD simulations), SPOSCAR_cdw (28x28x1 supercell of CDW phase structure in direct coordinates). In mace_model.zip we provide a training script, training and test datasets, and trainend MACE potential.In dft_dataset.zip we provide input files for VASP calculations we use for the construction of the dataset. Note that KPOINTS and POSCAR files are given for the unit cell structure, and we change them according to the supercell we want to use. average_displacements.py: code for calculating average atomic displacementsdistances_average_positions.py: code for calculating distances between average atomic positions and normal phase atomspositions_folded.py: code for plotting atomic positions folded onto a supercell of arbitrary sizedynaphopy/dynaphopy_analysis.py: code for DynaPhoPy analysisdynaphopy/harmonic.py: code for calculating harmonic force constantsdynaphopy/phonon_dispersions.py: code for calculating phonon dispersions from MD datadynaphopy/xdatcar_from_traj.py: code for converting .traj into XDATCAR filesrdf/gaussian_fitting.py: code for fitting Gaussians to RDF'srdf/rdf_Ti.py: code for calculating RDF'ssscha/ti_displacements.py: code for calculating atomic displacements using SSCHA datasscha/TiSe2_SSCHA.py: code for SSCHA calculationsstructure_factors/structure_factors.py: code for calculating structure factors from MD data