dralgroup / omni-p2xLinks
OMNI-P2x: A universal neural network potential for excited states
☆12Updated 3 months ago
Alternatives and similar repositories for omni-p2x
Users that are interested in omni-p2x are comparing it to the libraries listed below
Sorting:
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Updated 4 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Updated last year
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆25Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 5 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Automated Complex Generator☆14Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆28Updated last month
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated this week
- Make better chemistry documentation!☆15Updated last year
- ☆19Updated last month
- fast functionalisation of molecules☆37Updated 4 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Updated last year
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆24Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- ☆12Updated 5 years ago
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆26Updated 2 years ago
- Mindless molecule generator in a Python package.☆39Updated last week
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆16Updated last month
- Computational Chemistry☆25Updated 6 months ago
- ☆12Updated 10 months ago
- ☆25Updated 2 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆17Updated 3 months ago