OMNI-P2x: A universal neural network potential for excited states
☆13Mar 19, 2026Updated last month
Alternatives and similar repositories for omni-p2x
Users that are interested in omni-p2x are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 5 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- molecular point group symmetry lib☆17Dec 11, 2024Updated last year
- DFT dataset and machine learning models for high entropy alloys☆25Apr 19, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Collection of tutorials to use the MACE machine learning force field.☆54Jan 22, 2026Updated 2 months ago
- Machine Learned Interatomic Potential Tools☆25Apr 14, 2026Updated last week
- More efficient and faster version of pyscal☆29Mar 2, 2026Updated last month
- Protein representation and design under a single training scheme☆24Mar 3, 2026Updated last month
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆14Sep 22, 2025Updated 6 months ago
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆57Nov 26, 2025Updated 4 months ago
- Free Parametrization for Small Molecules☆52Feb 18, 2026Updated 2 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Resources about Phase Field Tutorial☆17Jan 27, 2026Updated 2 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Awesome list about AI4Polymer☆18Updated this week
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆14Sep 10, 2025Updated 7 months ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- ☆11Mar 16, 2021Updated 5 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆102Jan 28, 2026Updated 2 months ago
- mdml: Deep Learning for Molecular Simulations☆54May 17, 2025Updated 11 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆60Apr 7, 2026Updated 2 weeks ago
- Universal interatomic potentials for advanced materials modeling☆196Mar 31, 2026Updated 3 weeks ago
- JIT-compiled GPU kernels for quantum chemistry☆32Jan 30, 2026Updated 2 months ago
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆17Jun 19, 2025Updated 10 months ago
- ☆18Aug 28, 2025Updated 7 months ago
- A Python library for constructing polymer topologies and coordinates☆19Sep 23, 2025Updated 6 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated 11 months ago
- A simple walkthrough and template for NEB runs on VASP.☆18Jan 28, 2022Updated 4 years ago
- A Python package for data-mining the QM9 dataset☆20Mar 14, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆37Apr 19, 2024Updated 2 years ago
- Tools for machine learnt interatomic potentials☆44Updated this week
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆19Mar 24, 2026Updated 3 weeks ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆46Jan 14, 2026Updated 3 months ago
- An engine for electrostatic ML embedding for multiscale modelling.☆27Mar 24, 2026Updated 3 weeks ago
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆14Updated this week