EPiCs-group / chemspaxLinks
A Python tool for local chemical space exploration of any structure based on their 3D geometry
☆13Updated last year
Alternatives and similar repositories for chemspax
Users that are interested in chemspax are comparing it to the libraries listed below
Sorting:
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Updated 5 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
- An overview over chemical datasets and where to find them☆17Updated 2 years ago
- ☆27Updated last year
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- A program to automatically generate volcano plots for catalysis.☆15Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 5 months ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Automated Complex Generator☆14Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Molar is a database management to make it easy to store experiment whether computational or not☆11Updated 3 years ago
- ☆18Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated 2 weeks ago
- A graph database tool for experimental data in materials science and chemistry.☆19Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Quantum to Molecular Mechanics (Q2MM)☆26Updated last week
- Make better chemistry documentation!☆15Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 10 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated 8 months ago
- ☆12Updated 5 years ago
- kinetic isotope effect prediction with Gaussian☆17Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated 9 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- An ecosystem for digital reticular chemistry☆52Updated last year