idocx / Atom2Vec
Atom2Vec: a simple way to describe atoms for machine learning
☆35Updated 8 months ago
Related projects ⓘ
Alternatives and complementary repositories for Atom2Vec
- G-SchNet extension for SchNetPack☆49Updated 2 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month
- The course materials for "Machine Learning in Chemistry 101"☆71Updated 4 years ago
- ☆28Updated 3 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Updated 2 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆47Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- ☆57Updated this week
- open data sets for machine learning pertaining to porous materials☆24Updated 11 months ago
- Deep learning model for predicting adsorption isotherms of MOFs☆13Updated 2 years ago
- ☆31Updated 4 years ago
- An ecosystem for digital reticular chemistry☆44Updated 2 months ago
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆86Updated 5 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆92Updated this week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- Representation Learning from Stoichiometry☆53Updated last year
- ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…☆19Updated last month
- Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA☆41Updated last week
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- Example scripts using the CSD Python API☆60Updated last week
- Materials Transformers☆24Updated last year
- AI-enhanced computational chemistry☆66Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 4 months ago
- ☆95Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆24Updated 10 months ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆26Updated 2 months ago
- A benchmark dataset for polymer informatics.☆55Updated 3 years ago