Bismarrck / kconLinks
k-Bags Convolutional Neural Network
☆11Updated 8 months ago
Alternatives and similar repositories for kcon
Users that are interested in kcon are comparing it to the libraries listed below
Sorting:
- A GUI program for plotting Minimal energy path on potential energy surface.☆42Updated 5 years ago
- ☆36Updated 3 months ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated last week
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- ☆64Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆56Updated 6 years ago
- A TCL code for the calculation of mass/number density of a system.☆19Updated last year
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated this week
- Training code used to optimize reaxff force field (via LAMMPS)☆20Updated 8 years ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆25Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Crystal Edge Graph Attention Neural Network☆23Updated last year
- Tutorials on CP2K calculations☆62Updated 4 years ago
- ☆21Updated 4 years ago
- Gromacs to Lammps simulation converter☆90Updated 2 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Updated 7 years ago
- A... M... L...☆52Updated 3 years ago
- A collection of tools for the help with Gaussian 16.☆34Updated 6 years ago
- ☆36Updated 6 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆31Updated 5 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆132Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- ☆45Updated 7 years ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆86Updated 3 weeks ago
- ☆33Updated 2 years ago