molssi-seamm / seammLinks
The core of the SEAMM environment and graphical interface.
☆14Updated 2 months ago
Alternatives and similar repositories for seamm
Users that are interested in seamm are comparing it to the libraries listed below
Sorting:
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated 11 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Tools for machine learnt interatomic potentials☆42Updated 3 weeks ago
- A fully featured ASE calculator for xTB☆22Updated last year
- ☆27Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated 2 weeks ago
- Create atomistic structures with ASE, rdkit and packmol☆21Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Scripts for using pymol together with quantum chemistry programs☆18Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- ☆12Updated 3 months ago
- A software for automating materials science computations☆33Updated 2 months ago
- This repository contains the official PyTorch implementation of MatRIS.☆16Updated 2 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆23Updated 2 weeks ago
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Make better chemistry documentation!☆15Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated 2 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 11 months ago