RBCanty / MIT_AMD_Platform
Public code base for the Accelerated Molecular Discovery (AMD) platform
☆11Updated last year
Alternatives and similar repositories for MIT_AMD_Platform
Users that are interested in MIT_AMD_Platform are comparing it to the libraries listed below
Sorting:
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 7 months ago
- ☆9Updated last year
- ☆26Updated this week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- ☆17Updated 6 months ago
- Fast Molecular Property Prediction with mordredcommunity☆23Updated last month
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 2 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- An overview over chemical datasets and where to find them☆17Updated last year
- Probing the limitations of multimodal language models for chemistry and materials research☆16Updated this week
- ☆11Updated this week
- Mindless molecule generator in a Python package.☆24Updated last month
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆27Updated 8 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated last month
- Multimodal aid for mining of chemical reactions from PDFs☆20Updated last month
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 5 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 3 weeks ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- Tutorial on LLMs and agents☆19Updated 10 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last month
- ☆25Updated 6 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- ☆22Updated 2 years ago
- metallocage construction and binding affinity calculations☆15Updated last year
- Depiction of Potential Energy Surfaces☆12Updated 7 months ago
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- ☆18Updated 9 months ago