Reverse Dependencies of ase
The following projects have a declared dependency on ase:
- minflow — A basic package for a customized workflow using quantum espresso or abinit.
- minimulti — Mini Extendable framework of multi Hamiltonian
- mir-flare — Fast Learning of Atomistic Rare Events
- mir-pysampling — no summary
- mkite-core — distributed computing for high-throughput materials simulation
- mkite-db — mkite: distributed computing platform for high-throughput materials simulations
- mkits — multi-DFT codes assistant program.
- ml4chem — Machine learning for chemistry and materials.
- mlcalcdriver — A package to drive atomic calculations using machine learned models.
- mofchecker — Perform sanity checks for MOFs.
- mofdscribe — Ecosystem for digital reticular chemistry
- moffragmentor — Splits MOFs into metal nodes and linkers.
- mofpy — Python package to handle MOF structures and perform various analysis.
- mofstructure — A python tool to deconstruct MOFs into building units and compute porosity. The code remove guest from MOFs and all porous systems, compute smiles strings and inchikeys of all building units.
- moftransformer — moftransformer
- mofun — Find and replace functional groups in any given periodic structure.
- Molara — A visualisation tool for chemical structures.
- molbar — Molecular Barcode (MolBar): Molecular Identifier for Organic and Inorganic Molecules
- molecular-builder — Package for building molecular systems
- MolParse — Package for parsing, writing, and modifying molecular structure files
- mpdd-alignn — A version of the NIST-JARVIS ALIGNN optimized in terms of model performance and to some extent reliability, for large-scale deployments over the MPDD infrastructure by Phases Research Lab.
- mpinterfaces — High throughput analysis of interfaces using VASP and Materials Project tools
- musConv — Generate supercell and check supercell convergence with SCF forces
- muspinsim — Full quantum simulation of muon experiments
- nano-net — Python framework for tight-binding computations
- narupatools — Tools and extensions for Narupa
- nequip — NequIP is an open-source code for building E(3)-equivariant interatomic potentials.
- nfflr — neural force field learning toolkit
- NISP — The Nanocluster Interpolation Scheme Program (NISP) is designed to perform an interpolation scheme that gives idea of the types of perfect, closed-shell and open-shell clusters for a cluster at selected sizes.
- nnpackage — NNPackage - Deep Neural Networks for Atomistic Systems (based on SchNetPack)
- nvcs — nglview wrapper for crystal structure
- occuprob — A tool for calculating occupation probabilities and ensemble-averaged properties via the superposition approximation.
- oganesson — oganesson enables rapid AI workflows for material science and chemistry
- ogreinterface — A Python library used to generate and optimize epitaxial inorganic interface structures.
- openfermion — The electronic structure package for quantum computers.
- OpenMechanochem — python module for mechanochemical simulations
- optimade — Tools for implementing and consuming OPTIMADE APIs.
- optimade-client — Voilà/Jupyter client for searching through OPTIMADE databases.
- optuna — A hyperparameter optimization framework
- orca-parser — A module for parse ORCA output files including hessians (.hess) files
- Organisms — This program is designed to perform a genetic algorithm global optimisation for nanoclusters.
- ORR-Optimization — Catalyst structure optimization for the oxygen reduction reaction on Pt and Au
- oteapi-core — Open Translation Environment (OTE) API.
- oximachine-featurizer — Mine MOF oxidation states and featurize metal sites.
- PACMAN-charge — Partial Atomic Charges for Porous Materials based on Graph Convolutional Neural Network (PACMAN)
- pantea — A Python package for developing machine learning interatomic potentials, based on JAX.
- panthera — Package for calculating thermochemistry with anharmonic corrections
- perconeb — A tool for finding percolation pathways in crystals
- perovskite-intercalation — Routines to create intercalated perovskite crystals
- physicsml — A package for all physics based/related models
- pMuTT — Python Multiscale Thermochemistry Toolbox (pmutt)
- poremks — for analytics on nanoporous molecular structures
- pormake — Python library for the construction of porous materials using topology and building blocks
- PoseButcher — A tool for categorising and segmenting virtual hits with reference to experimental protein structures and (fragment) hits.
- ppafm — Classical force field model for simulating atomic force microscopy images.
- py4vasp — Tool for assisting with the analysis and setup of VASP calculations.
- pyace-lite — Python bindings, utilities for PACE and fitting code "pacemaker"
- PyBigDFT — Python utilities for BigDFT
- pycce — A package to compute spin dynamics using CCE method
- pychemcurv — Discrete and local curvature applied to chemistry and chemical reactivity
- pycofbuilder — A package for Covalent Organic Frameworks sturcture creation based on the reticular approach.
- pycsoap — Generation of SOAP descriptors.
- pyDFTutils — utils for DFT/TB calculation
- PyFLOSIC2 — Python-based Fermi-Löwdin orbital self-interaction correction (FLO-SIC)
- pyg-nightly — Graph Neural Network Library for PyTorch
- pyiets — A tool for calculating inelastic tunneling spectra
- pyiron-atomistics — An interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX and VASP.
- pyiron-contrib — Repository for user-generated plugins to the pyiron IDE.
- pyiron-lammps — Vector-oriented LAMMPS interface to rapidly iterate over series of atomistic structures or interatomic potentials.
- pyiron-potentialfit — Repository for user-generated plugins to the pyiron IDE.
- pyiron-workflow — Graph-and-node based workflow tools.
- pylammpsmpi — Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
- pymatflow — An emulation assistant, input generation and manage for DFT programs
- pymatgen — Python Materials Genomics is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project (https://materialsproject.org).
- pynics — Computing Nuclear Independent Chemical Shifts
- pyNSID — Framework for storing, visualizing, and processing N-Dimensional Spectroscopic and Imaging Data (NSID)
- pynta-flow — An automated workflow for reaction path exploration on metallic surfaces
- pynter-defects — Tools for atomistic calculations, provides features for point-defect calculations
- pynxtools — Extend NeXus for experiments and characterization in Materials Science and Materials Engineering and serve as a NOMAD parser implementation for NeXus.
- pypotlib — Python bindings and ASE adapters for potlib
- pyprocar — A Python library for electronic structure pre/post-processing.
- pyrovskite — Python package for 2D- and 3D-perovskites
- pyscal-rdf — Ontology based structural manipulation and quering
- pyscal2 — Python library written in C++ for calculation of local atomic structural environment
- pyscal3 — Python library written in C++ for calculation of local atomic structural environment
- pysisyphus — Python suite for exploring potential energy surfaces.
- pyTEMlib — pyTEM: TEM Data Quantification library through a model-based approach
- python-ace — Python bindings, utilities for PACE and fitting code "pacemaker"
- pyxtal — Python code for generation of crystal structures based on symmetry constraints.
- pyxtal-ff — Python code for force field training of crystals
- qeh — Quantum Electrostatic Heterostructure Model
- qetools — A python wrapper for quantum espresso calculations
- QMCblip — A small package to couple Quantum Monte Carlo codes to Machine Learning Force Fields through ASE.
- qmlearn — QMLearn
- quacc — A platform to enable high-throughput, database-driven quantum chemistry and computational materials science
- quasigraph — quasigraph: Chemical and Geometric Descriptor Toolkit for Machine Learning Models.
- quests — Quick Uncertainty and Entropy from STructural Similarity
- rdkit2ase — interface between rdkit and ASE
- rdmc — A light-weight software package with expertise in handling Reaction Data and Molecular (including transitions states) Conformers.
- ReacNetGenerator — ReacNetGenerator: An automatic reaction network generator for reactive molecular dynamics simulation.