lamalab-org / mofdscribeLinks
An ecosystem for digital reticular chemistry
☆51Updated last year
Alternatives and similar repositories for mofdscribe
Users that are interested in mofdscribe are comparing it to the libraries listed below
Sorting:
- ☆24Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated 3 weeks ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 7 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- A fully featured ASE calculator for xTB☆21Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Split a MOF into its building blocks.☆24Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- Chemical intuition for surface science in a package.☆44Updated last month
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- A Reinforcement Framework for Inverse Design of MOFs☆32Updated last year
- The architector python package - for 3D metal complex design. C22085☆71Updated 2 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated 3 weeks ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- ⚛ download and manipulate atomistic datasets☆47Updated last month
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆48Updated this week
- ☆19Updated 8 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last week