cstein / nebLinks
Nudged-Elastic Band implementation in python
☆25Updated 9 years ago
Alternatives and similar repositories for neb
Users that are interested in neb are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated this week
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆36Updated 7 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- ☆12Updated 5 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- ☆26Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆17Updated 5 months ago
- A python script to plot an energy level diagram from an input file.☆30Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- ☆21Updated 3 weeks ago
- ☆61Updated 6 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 3 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆22Updated last year
- An ecosystem for digital reticular chemistry☆52Updated last year
- Scripts for using pymol together with quantum chemistry programs☆17Updated 2 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago
- 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