DCM-UPB / SFG-spectra-toolLinks
This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program can applied to planar, cylindrical and spherical interfaces
☆11Updated 2 years ago
Alternatives and similar repositories for SFG-spectra-tool
Users that are interested in SFG-spectra-tool are comparing it to the libraries listed below
Sorting:
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated last year
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆18Updated 2 weeks ago
- ☆18Updated 6 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 7 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last week
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Updated 4 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 3 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 4 years ago
- Electro-Chemical Optimizer☆12Updated 4 months ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Updated 4 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Updated 5 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 7 months ago
- A tool for calculating distortion parameters in coordination complexes.☆16Updated 4 months ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆11Updated 4 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 4 months ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- Creating elastic structures using LAMMPS☆12Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 4 months ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated last year
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- ☆15Updated 2 years ago
- perl script of Materials Studio☆19Updated 2 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 8 months ago
- Molecular simulation toolkit☆16Updated 3 months ago
- Tool for finding atomic environments in crystal structures☆22Updated 3 months ago
- cif2cell compatible with Python 3+☆12Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago