31 skills found · Page 1 of 2
autoatml / AutoplexCode for automated fitting of machine learned interatomic potentials.
basf / MlipxMachine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.
atomind-ai / Mlip Arena🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO
instadeepai / MlipLibrary for efficient training and application of Machine Learning Interatomic Potentials (MLIP)
dogusariturk / PhaseForgePhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integrated with ATAT and CALPHAD modeling. Includes tools for structure relaxation, molecular dynamics, and TDB generation.
SNU-ARC / FlashTPTorch-native C++/CUDA library to accelerate tensor-product layers in MLIPs
ddmms / Ml PegML Performance and Extrapolation Guide
samsungDS-PoCs / GAIAGAIA automates the generation of reactive MLIP datasets for atomistic simulations.
mhyeok1 / DandDandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training
venkatkapil24 / MLIPs With IPITutorial and examples for various types of simulations with i-PI and MLIPs
pnnl / SNAPScalable training scripts and uncertainty quantification for machine-learning interatomic potentials (MLIPs)
instadeepai / MlipauditBenchmarking and validation of Machine Learning Interatomic Potentials (MLIP)
pic-ai-robotic-chemistry / BOMLIP CSPAn open-source Python framework that integrates machine learning interatomic potentials (MLIPs) with a tailored batched optimization strategy, enabling rapid, unbiased structure prediction across the full density range
grimme-lab / OMol25 DriverDriver for the OMol25 MLIP.
gentlefress / MLIPThe code of paper "MLIP: Enhancing Medical Visual Representation with Divergence Encoder and Knowledge-guided Contrastive Learning" accepted by CVPR'24
liangnj / Modified MLIPThe modified versions of the MLIP package and the LAMMPS-MLIP interface
williamdavie / MliptsMachine Learned Interatomic Potentials - Training Suite (MPLITS). Seamless generation of DFT data-sets for MLIP training/fine-tuning.
d2r2group / Mlip Cleavage BenchmarkBenchmark for Machine Learning Interatomic Potentials (MLIPs) on surface stability and cleavage energy predictions
hnlab / PANIPRobust machine learning interatomic potentials (MLIPs) that achieve accuracy comparable to the ωB97X-D3BJ/def2-TZVPP quantum mechanical method on non-covalent interactions.
Rutgers-ZRG / EosNetEOSNet: Graph neural network with Gaussian Overlap Matrix (GOM) fingerprints for predicting material properties. Supports CGCNN and e3nn equivariant backbones, s and s+p orbitals, and differentiable GOM for MLIP energy/force prediction.
