SimonEnsemble / porous-material-AI-gymLinks
open data sets for machine learning pertaining to porous materials
☆27Updated 2 years ago
Alternatives and similar repositories for porous-material-AI-gym
Users that are interested in porous-material-AI-gym are comparing it to the libraries listed below
Sorting:
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- An ecosystem for digital reticular chemistry☆52Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- MLP training for molecular systems☆55Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- tmQM dataset files☆62Updated 9 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A fully featured ASE calculator for xTB☆22Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆60Updated 3 months ago
- A template for Python packages. Developed by the @quantum-accelerators☆64Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- A software for automating materials science computations☆33Updated 2 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 3 weeks ago
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- Create atomistic structures with ASE, rdkit and packmol☆23Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated 3 weeks ago
- ☆54Updated 3 months ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 3 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago