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 2 years ago
- ☆18Updated 7 years ago
- Code and examples to compute IR spectra from normal mode analysis☆14Updated 3 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆19Updated 3 weeks ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 3 months ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 4 years ago
- perl script of Materials Studio☆23Updated 2 years ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆25Updated 4 years ago
- Creating elastic structures using LAMMPS☆12Updated 2 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 6 months ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 9 months ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Updated 4 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Updated last year
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14Updated 7 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆24Updated 11 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
- Molecular simulation toolkit☆18Updated 2 months ago
- ☆15Updated 3 years ago
- ☆45Updated 5 years ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆11Updated 4 years ago
- Generate isosurface from density data☆14Updated 6 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Updated 6 years ago
- Tool for finding atomic environments in crystal structures☆22Updated 5 months ago
- Electro-Chemical Optimizer☆12Updated 7 months ago
- A tool for calculating distortion parameters in coordination complexes.☆16Updated last week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last week
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- cif2cell compatible with Python 3+☆12Updated 3 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆19Updated 5 years ago