zadorlab / PESViewerLinks
Depiction of Potential Energy Surfaces
☆17Updated last month
Alternatives and similar repositories for PESViewer
Users that are interested in PESViewer are comparing it to the libraries listed below
Sorting:
- This is the repository corresponding to the TS-tools project.☆24Updated 2 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- code for ZStruct-2☆14Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Object-oriented refactoring of the YARP package☆21Updated this week
- A fully featured ASE calculator for xTB☆21Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 7 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Updated last year
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆15Updated last week
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month
- ☆48Updated 3 years ago
- ☆24Updated 2 years ago
- A software for automating materials science computations☆33Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- MLP training for molecular systems☆54Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 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
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Automated discovery of reaction Mechanisms and Kinetics☆26Updated 4 months ago
- ☆26Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week