TRI-AMDD / htp_mdLinks
Shared repo for trajectory analysis and infrastructure development
☆21Updated last year
Alternatives and similar repositories for htp_md
Users that are interested in htp_md are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆52Updated this week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- The architector python package - for 3D metal complex design. C22085☆65Updated 3 weeks ago
- tmQM dataset files☆53Updated 5 months ago
- ☆48Updated 3 years ago
- An ecosystem for digital reticular chemistry☆49Updated 11 months ago
- MACE-OFF23 models☆42Updated 6 months ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated 11 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆73Updated 2 months ago
- Active Learning for Machine Learning Potentials☆56Updated 2 weeks ago
- Create atomistic structures with ASE, rdkit and packmol☆15Updated last week
- ☆26Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated this week
- ☆60Updated last week
- A fully featured ASE calculator for xTB☆21Updated 10 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated last week
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆21Updated 11 months ago
- train and use graph-based ML models of potential energy surfaces☆103Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated 3 weeks ago
- Object-oriented refactoring of the YARP package☆18Updated last month
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆21Updated 3 months ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆21Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago