Data from "Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional "

Input files to reproduce the results of the article "Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional". This is a summary of the contents of each folder: CoexistenceSimulations: LAMMPS input files to run coexistence simulations of liquid water-ice Ih and liquid water-ice Ic, using the neural network potential (NNP) and TIP4P/Ice. Crystallization: LAMMPS + PLUMED files to run crystallization simulations of ice Ih and Ic in the isothermal and multithermal ensembles. EnthalpyDifferenceIces0K: LAMMPS input files to calculate enthalpies at 0 K of ice Ih and ice Ic at 0 K using the NNP and TIP4P/Ice. QuantumEspresso input files to perform SCAN calculations. Initial configurations of 30 different proton configurations are included. MultithermalSimulations: LAMMPS + PLUMED input files to run multithermal simulations of liquid water, ice Ih, and ice Ic. NNP-DeePMD-model: DeePMD NNP frozen model. The file inside this folder is needed to run all calculations using the NNP. Reweight: Example of input files to perform reweighting using SCAN energies of configurations obtained from a trajectory driven by the NNP.用于复现论文《使用SCAN泛函研究水与六方冰、立方冰的相平衡》研究结果的输入文件。以下为各文件夹的内容概要： CoexistenceSimulations：包含用于开展液态水-冰Ih、液态水-冰Ic共存模拟的LAMMPS输入文件，所用势函数为神经网络势（NNP, Neural Network Potential）与TIP4P/Ice势。 Crystallization：包含用于在等温、多热系综下开展冰Ih与冰Ic结晶模拟的LAMMPS+PLUMED文件。 EnthalpyDifferenceIces0K：包含用于利用NNP与TIP4P/Ice势计算0 K下冰Ih与冰Ic焓值的LAMMPS输入文件；另有用于执行SCAN泛函计算的QuantumEspresso输入文件，内含30种不同质子构型的初始构型。 MultithermalSimulations：包含用于开展液态水、冰Ih与冰Ic多热模拟的LAMMPS+PLUMED输入文件。 NNP-DeePMD-model：DeePMD NNP冻结模型，该文件夹内的文件是所有使用NNP进行计算所需的必要文件。 Reweight：包含利用由NNP驱动的轨迹中获取的构型的SCAN能量进行重加权的输入文件示例。