Reverse Dependencies of ase
The following projects have a declared dependency on ase:
- reaxpro-wrappers — The wrapper of AMS and Zacros drivers for SimPhoNy
- reptar — A tool for storing and analyzing manuscript-scale computational chemistry data
- rescupy — RESCUPy is a Python interface for the material simulation tool RESCU+ and the transport simulation tool NanoDCAL+.
- RIIGID — RIIGID - RIgid Interface Geometry IDentification
- runnerase — An Interface between the Runner Neural Network Energy Representation (RuNNer) and the Atomic Simulation Environment (ASE).
- safe-ase — safe_ase
- sagar — Structures of Alloys Generation And Recognition
- schnetpack — SchNetPack - Deep Neural Networks for Atomistic Systems
- scythe-extractors — A library of tools that generate summaries of the data contained in scientific data files
- Sella — no summary
- sgdml — Reference implementation of the GDML and sGDML force field models.
- shakenbreak — Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations.
- sidpy — Python utilities for storing, visualizing, and processing Spectroscopic and Imaging Data (SID)
- siesta-tools — Set of packages oriented to improve Density Functional Theory Analysis and manipulation of geometries.
- siman — Manager for DFT calculations
- simetuc — simetuc: Simulating Energy Transfer and Upconversion
- SimEx-Lite — The core package of the SIMEX platform providing the calculator interfaces.
- simgen — no summary
- simmate — Simmate is a toolbox for computational materials research.
- simple-build-dgcode — The Geant4-based coding framework originating in the ESS Detector Group, provided as a simplebuild bundle of packages.
- sisl — Manipulation of DFT output, geometries and creating tight-binding parameter sets for NEGF transport
- SITH — Stress Induced Traversal of Hessian
- skmatter — A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities.
- SMACT — Semiconducting Materials by Analogy and Chemical Theory
- smatool — "SMATool - Automated toolkit for computing zero and finite-temperature strength of materials",
- Soprano — A Python library to crack crystals
- spap — This program can analyze symmetry and compare similarity of atomic structures.
- sparc-dft-api — Python Wrapper for the SPARC-X DFT Code
- spbnet — spbnet
- spgrep-modulation — Collective atomic modulation analysis with irreducible space-group representation
- spin-phonon-suite — A package for performing spin-phonon coupling calculations with openMOLCAS, VASP, and Gaussian
- Spinney — Spinney: a Python package for assisting with first-principles simulations of point defects in solids.
- ssptools — Various specialized tools for working with the input and output of VASP
- state-interface — ASE STATE interface
- stemtool — A single package for analyzing atomic resolution STEM, 4D-STEM and STEM-EELS datasets, along with basic STEM simulation functionality
- strainjedi — The python distribution for the JEDI analysis
- STREUSEL — no summary
- strucscan — no summary
- structdbrest — REST API interface to atomistictools.org website
- structure2symmetry — A python package to extract symmetry information from structure files, including POSCAR, CIF, and other format supported by ase.io.read.
- structuretoolkit — build, analyse and visualise atomistic structures for materials science
- supercellmap — Supercellmap is a tool to map primitive cell quantities in primitive cell into supercells.
- surface-construct — Surface termination construction especially for complex model, such as oxides or carbides.
- surfgraph — A package for generating chemical environment graphs of surfaces
- SuSMoST — SUrface Science MOdeling and Simulation Toolkit
- TB2J — TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
- texase — Textual user interface for ASE db.
- tools-barebone — A base scaffolding to create online web tools
- topsearch — A Python package for topographical analysis of machine learning models and physical systems
- torch-dftd — pytorch implementation of dftd2 & dftd3
- torch-geometric — Graph Neural Network Library for PyTorch
- torch-nl — TorchScript-able neighbor lists implementations (linear and quadratic scaling) for molecular modeling
- tpd-analyse — A python module of determining adsorption energies from temperature programmed desorption curves
- tscode — Computational chemistry general purpose transition state builder and ensemble optimizer
- ucbshift — UCBShift is a tool for predicting and visualizing chemical shifts of molecules.
- uf3 — Ultra-Fast Force Fields for molecular dynamics
- vasp-suite — A package for creating and handling input files for vasp
- vaspanalyse — Command line tools for analysing vasp outputs
- vasprun — Utility/library to process vasprun.xml, possibly more.
- VASPsol — A VASPsol python helper package to simplify calculations and analysis
- vasptools — tool collection for parsing vasp inputs & outputs
- vbelt — The VASP user's tool belt.
- viewORCA — This program is designed to allow the user to inspect calculations from ORCA. This is to be used along side the ORCA Reaction Mechanism Tutorial.
- wailord — Wailord is a python library to interact with ORCA
- wannierbuilder — Library for building Wannier functions
- weas-widget — A widget to visualize and interact with atomistic structures in Jupyter Notebook.
- wfgenes — Scientific workflow
- widget-bzvisualizer — no summary
- wulffpack — A package for making Wulff constructions
- x3dase — Drawing and rendering atoms and molecules objects using X3DOM. X3dase can be used as a viewer for the molecule structure in the Jupyter notebook.
- xdatbus — A Python package for post-analysis of VASP AIMD data
- xespresso — Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).
- XtraCrysPy — A Python tool for visualizing atomic systems and properties of condensed matter.
- xyz-py — A package for manipulating xyz files and chemical structures
- yaiv — Yet another Ab Initio Visualizer with a variety of tools
- zndraw — no summary
- znframe — ZnFrame - ASE-like Interface based on dataclasses
- znh5md — High Performance Interface for H5MD Trajectories
- znlib — no summary